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Program CP v.7.1 starts on 21Sep2022 at 15:34:42
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 10 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 10
55008 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
Job Title: SiH4
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/pizza/codes/QEdev/q-e/pseudo/Si.pbe-hgh.UPF
file type is xml
Reading pseudopotential for specie # 2 from file :
/home/pizza/codes/QEdev/q-e/pseudo/H.pbe-hgh.UPF
file type is xml
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = 1 restart
Number of MD Steps = 3000
Print out every 10 MD Steps
Reads from unit = 50
Writes to unit = 50
MD Simulation time step = 3.00
Electronic fictitious mass (emass) = 10.00
emass cut-off = 2.50
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 4444.65 [AU]
initial cell from CELL_PARAMETERS card
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000
ibrav = 0
alat = 15.00000000
a1 = 15.00000000 0.00000000 0.00000000
a2 = 0.00000000 15.00000000 0.00000000
a3 = 0.00000000 0.00000000 15.00000000
b1 = 0.06666667 0.00000000 0.00000000
b2 = 0.00000000 0.06666667 0.00000000
b3 = 0.00000000 0.00000000 0.06666667
omega = 3375.00000000
Energy Cut-offs
---------------
Ecutwfc = 20.0 Ry, Ecutrho = 80.0 Ry, Ecuts = 80.0 Ry
Gcutwfc = 10.7 , Gcutrho = 21.4 Gcuts = 21.4
NOTA BENE: refg, mmx = 0.050000 1920
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-08, max = 300
Electron dynamics with newton equations
Electron dynamics : the temperature is not controlled
Electronic states
-----------------
Number of Electrons= 8, of States = 4
Occupation numbers :
2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Exchange-correlation= SLA-PW-PBX-PBC
( 1 4 3 4 0 0 0)
Ions Simulation Parameters
--------------------------
Ions are allowed to move
Ions dynamics with newton equations
the temperature is computed for 15 degrees of freedom
ion dynamics with fricp = 0.0000 and greasp = 1.0000
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 1 mass = 51197.65 (a.u.), 28.09 (amu) rcmax = 0.50 (a.u.)
9.448631 9.448631 9.448631
Species 2 atoms = 4 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.50 (a.u.)
11.193737 11.193737 11.073795
9.448631 9.448631 6.609445
7.064887 10.088582 11.073795
10.088582 7.064887 11.073795
Ionic position will be re-read from restart file
All atoms are allowed to move
Ionic temperature control via nose thermostat
ion dynamics with nose` temperature control:
temperature required = 300.00000 (kelvin)
NH chain length = 1
active degrees of freedom = 15
time steps per nose osc. = 2756
nose` frequency(es) = 5.000
the requested type of NH chains is 0
total number of thermostats used 1 0 0
ionic degrees of freedom for each chain 15
nose` mass(es) for chain 1 = 49355.412
atom i (in sorted order) is assigned to this thermostat :
1 1 1 1 1
Cell Dynamics Parameters (from STDIN)
-------------------------------------
Starting cell generated from CELLDM
Cell parameters will be re-read from restart file
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iverbosity = 0
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 15.0000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 15.0000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 15.0000 0.0000 0.0000 1.0000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 142 142 34 4062 4062 500
Max 144 144 36 4068 4068 508
Sum 1433 1433 357 40651 40651 5041
Using Slab Decomposition
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
45 45 45 45 45 5 1 1 10
Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45
Local number of cell to store the grid ( nrxx ) = 10125
Number of x-y planes for each processors:
| 45, 5 | 45, 5 | 45, 5 | 45, 5 | 45, 5
| 45, 4 | 45, 4 | 45, 4 | 45, 4 | 45, 4
Using Slab Decomposition
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
45 45 45 45 45 5 1 1 10
Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45
Local number of cell to store the grid ( nrxx ) = 10125
Number of x-y planes for each processors:
| 45, 5 | 45, 5 | 45, 5 | 45, 5 | 45, 5
| 45, 4 | 45, 4 | 45, 4 | 45, 4 | 45, 4
Using Slab Decomposition
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
20326 2031 2034 2032.60
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
20326 2031 2034 2032.60
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
2521 250 254 252.10
System geometry initialization
------------------------------
cell parameters read from restart file
ibrav = 0 cell parameters
cell at current step : h(t)
15.00000 0.00000 0.00000
0.00000 15.00000 0.00000
0.00000 0.00000 15.00000
cell at previous step : h(t-dt)
15.00000 0.00000 0.00000
0.00000 15.00000 0.00000
0.00000 0.00000 15.00000
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Matrix Multiplication Performances
ortho mmul, time for parallel driver = 0.00000 with 1 procs
Constraints matrixes will be distributed block like on
ortho sub-group = 1* 1 procs
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 0
3 indv= 3 ang. mom= 1
4 indv= 3 ang. mom= 1
5 indv= 3 ang. mom= 1
dion
2.2379 -0.6766 0.0000
-0.6766 0.8734 0.0000
0.0000 0.0000 0.6078
Specie: 2
dion
Cell parameters from input file are used in electron mass preconditioning
init_tpiba2= 0.17545963
External force field information
--------------------------------
2 external force field(s):
1 : Repulsive planar (Fix indent lammps style) potential
axis = 3 dir = 0 pos = 6.5000 inc = 0.0005 Strength = 300.0000
2 : Repulsive planar (Fix indent lammps style) potential
axis = 3 dir = 1 pos = 11.2000 inc = -0.0005 Strength = 300.0000
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
formf: eself= 15.95769
formf: vps(g=0)= -0.0019464 rhops(g=0)= -0.0011723
formf: vps(g=0)= -0.0019121 rhops(g=0)= -0.0011595
formf: vps(g=0)= -0.0019121 rhops(g=0)= -0.0011595
formf: vps(g=0)= -0.0018129 rhops(g=0)= -0.0011219
formf: vps(g=0)= -0.0018129 rhops(g=0)= -0.0011219
formf: sum_g vps(g)= -2.2511106 sum_g rhops(g)= -2.8201093
formf: vps(g=0)= -0.0002319 rhops(g=0)= -0.0002931
formf: vps(g=0)= -0.0002307 rhops(g=0)= -0.0002899
formf: vps(g=0)= -0.0002307 rhops(g=0)= -0.0002899
formf: vps(g=0)= -0.0002271 rhops(g=0)= -0.0002805
formf: vps(g=0)= -0.0002271 rhops(g=0)= -0.0002805
formf: sum_g vps(g)= -1.7180553 sum_g rhops(g)= -0.7050273
Delta V(G=0): 0.001862Ry, 0.050659eV
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
4 0.000000000398664 0.0 0.04 -6.181262790010 -6.181262790010 -6.181261853573 -6.181261848547 0.0000 0.0000 -0.0000 0.0000
5 0.000000012626905 0.0 0.35 -6.181270264759 -6.181270264759 -6.181261858480 -6.181261841259 0.0000 0.0000 -0.0000 -0.0000
6 0.000000069470287 0.0 0.98 -6.181285206626 -6.181285206626 -6.181261915744 -6.181261841864 0.0000 0.0000 -0.0000 -0.0000
7 0.000000131536967 0.0 1.92 -6.181307594770 -6.181307594770 -6.181261981992 -6.181261846610 0.0000 0.0000 -0.0000 -0.0000
8 0.000000152083165 0.0 3.17 -6.181337403916 -6.181337403916 -6.181262001282 -6.181261846647 0.0000 0.0000 -0.0000 -0.0000
9 0.000000205595294 0.0 4.74 -6.181374605808 -6.181374605808 -6.181262050452 -6.181261844784 0.0000 0.0000 -0.0000 -0.0000
10 0.000000351260842 0.0 6.61 -6.181419148032 -6.181419148032 -6.181262189999 -6.181261842898 0.0000 0.0000 -0.0000 -0.0001
11 0.000000491184689 0.0 8.79 -6.181470987963 -6.181470987963 -6.181262333035 -6.181261852670 0.0000 0.0000 -0.0000 -0.0001
12 0.000000545751729 0.0 11.27 -6.181530050226 -6.181530050226 -6.181262377040 -6.181261851975 0.0000 0.0000 -0.0000 -0.0001
13 0.000000637861978 0.0 14.06 -6.181596285212 -6.181596285212 -6.181262458151 -6.181261854928 0.0000 0.0000 -0.0000 -0.0001
14 0.000000871194662 0.0 17.13 -6.181669594032 -6.181669594032 -6.181262665905 -6.181261848356 0.0000 0.0000 -0.0000 -0.0001
15 0.000001109056130 0.0 20.51 -6.181749913020 -6.181749913020 -6.181262887331 -6.181261857036 0.0000 0.0000 -0.0000 -0.0002
16 0.000001210609423 0.0 24.17 -6.181837132488 -6.181837132488 -6.181262958353 -6.181261858878 0.0000 0.0000 -0.0000 -0.0002
17 0.000001317992795 0.0 28.13 -6.181931164495 -6.181931164495 -6.181263026936 -6.181261860933 0.0000 0.0000 -0.0000 -0.0002
18 0.000001605590505 0.0 32.36 -6.182031890373 -6.182031890373 -6.181263261908 -6.181261858930 0.0000 0.0000 -0.0000 -0.0003
19 0.000001936356874 0.0 36.87 -6.182139200094 -6.182139200094 -6.181263535528 -6.181261863518 0.0000 0.0000 -0.0000 -0.0003
20 0.000002097475781 0.0 41.65 -6.182252965874 -6.182252965874 -6.181263625125 -6.181261866257 0.0000 0.0000 -0.0000 -0.0003
21 0.000002216456049 0.0 46.71 -6.182373065257 -6.182373065257 -6.181263657441 -6.181261867846 0.0000 0.0000 -0.0000 -0.0004
22 0.000002545664976 0.0 52.02 -6.182499356522 -6.182499356522 -6.181263882155 -6.181261867088 0.0000 0.0000 -0.0000 -0.0004
23 0.000002982216138 0.0 57.58 -6.182631698721 -6.182631698721 -6.181264203010 -6.181261872125 0.0000 0.0000 -0.0000 -0.0005
24 0.000003234336951 0.0 63.39 -6.182769940621 -6.182769940621 -6.181264322560 -6.181261878840 0.0000 0.0000 -0.0000 -0.0005
25 0.000003364544765 0.0 69.45 -6.182913928170 -6.182913928170 -6.181264296374 -6.181261881864 0.0000 0.0000 -0.0000 -0.0006
26 0.000003683760788 0.0 75.75 -6.183063501312 -6.183063501312 -6.181264435725 -6.181261883119 0.0000 0.0000 -0.0000 -0.0006
27 0.000004170881346 0.0 82.26 -6.183218496274 -6.183218496274 -6.181264726369 -6.181261891013 0.0000 0.0000 -0.0000 -0.0007
28 0.000004511987691 0.0 89.00 -6.183378728840 -6.183378728840 -6.181264839608 -6.181261892320 0.0000 0.0000 -0.0000 -0.0007
29 0.000004697443554 0.0 95.96 -6.183544043635 -6.183544043635 -6.181264778581 -6.181261901368 0.0000 0.0000 -0.0000 -0.0008
30 0.000005041224330 0.0 103.13 -6.183714251370 -6.183714251370 -6.181264845947 -6.181261908344 0.0000 0.0000 -0.0000 -0.0009
31 0.000005575996967 0.0 110.48 -6.183889155458 -6.183889155458 -6.181265066614 -6.181261906934 0.0000 0.0000 -0.0000 -0.0009
32 0.000005980029967 0.0 118.03 -6.184068579902 -6.184068579902 -6.181265128892 -6.181261908594 0.0000 0.0000 -0.0000 -0.0010
33 0.000006185592033 0.0 125.78 -6.184252334398 -6.184252334398 -6.181264959647 -6.181261909303 0.0000 0.0000 -0.0000 -0.0010
34 0.000006519612860 0.0 133.69 -6.184440239143 -6.184440239143 -6.181264896865 -6.181261921421 0.0000 0.0000 -0.0000 -0.0011
35 0.000007089886037 0.0 141.76 -6.184632071249 -6.184632071249 -6.181265025260 -6.181261923068 0.0000 0.0000 -0.0000 -0.0012
36 0.000007579377519 0.0 150.00 -6.184827643131 -6.184827643131 -6.181265038704 -6.181261926285 0.0000 0.0000 -0.0000 -0.0013
37 0.000007841007443 0.0 158.39 -6.185026755555 -6.185026755555 -6.181264785701 -6.181261927735 0.0000 0.0000 -0.0000 -0.0013
38 0.000008170358027 0.0 166.92 -6.185229215034 -6.185229215034 -6.181264566040 -6.181261932601 0.0000 0.0000 -0.0000 -0.0014
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42 0.000009907056627 0.0 202.29 -6.186068371415 -6.186068371415 -6.181263677755 -6.181261916408 0.0000 0.0000 -0.0000 -0.0017
43 0.000010471126902 0.0 211.40 -6.186284496937 -6.186284496937 -6.181263488432 -6.181261916452 0.0000 0.0000 -0.0000 -0.0018
44 0.000011069446028 0.0 220.60 -6.186502751947 -6.186502751947 -6.181263292529 -6.181261916869 0.0000 0.0000 -0.0000 -0.0018
45 0.000011440746675 0.0 229.89 -6.186722939874 -6.186722939874 -6.181262828288 -6.181261917320 0.0000 0.0000 -0.0000 -0.0019
46 0.000011760584117 0.0 239.26 -6.186944869775 -6.186944869775 -6.181262273824 -6.181261920391 0.0000 0.0000 -0.0000 -0.0020
47 0.000012301946271 0.0 248.68 -6.187168341225 -6.187168341225 -6.181261897169 -6.181261920976 0.0000 0.0000 -0.0000 -0.0021
48 0.000012916678089 0.0 258.16 -6.187393154878 -6.187393154878 -6.181261543785 -6.181261912396 0.0000 0.0000 -0.0000 -0.0022
49 0.000013310685662 0.0 267.70 -6.187619139395 -6.187619139395 -6.181260934599 -6.181261909261 0.0000 0.0000 -0.0000 -0.0022
50 0.000013604524490 0.0 277.29 -6.187846112676 -6.187846112676 -6.181260189906 -6.181261910776 0.0000 0.0000 -0.0000 -0.0023
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52 0.000014818933149 0.0 296.54 -6.188302280142 -6.188302280142 -6.181259198477 -6.181261901953 0.0000 0.0000 -0.0000 -0.0025
53 0.000015302809091 0.0 306.20 -6.188531129262 -6.188531129262 -6.181258519455 -6.181261894144 0.0000 0.0000 -0.0000 -0.0026
54 0.000015566106304 0.0 315.89 -6.188760280679 -6.188760280679 -6.181257592935 -6.181261895697 0.0000 0.0000 -0.0000 -0.0026
55 0.000015972741018 0.0 325.58 -6.188989569649 -6.188989569649 -6.181256779107 -6.181261901603 0.0000 0.0000 -0.0000 -0.0027
56 0.000016620508395 0.0 335.25 -6.189218819387 -6.189218819387 -6.181256157658 -6.181261892296 0.0000 0.0000 -0.0000 -0.0028
57 0.000017190376882 0.0 344.93 -6.189447902337 -6.189447902337 -6.181255432701 -6.181261889335 0.0000 0.0000 -0.0000 -0.0029
58 0.000017533104879 0.0 354.60 -6.189676671421 -6.189676671421 -6.181254450044 -6.181261886091 0.0000 0.0000 -0.0000 -0.0030
59 0.000017910514091 0.0 364.26 -6.189904993635 -6.189904993635 -6.181253475664 -6.181261884888 0.0000 0.0000 -0.0000 -0.0030
60 0.000018490282663 0.0 373.88 -6.190132734284 -6.190132734284 -6.181252676120 -6.181261882612 0.0000 0.0000 -0.0000 -0.0031
61 0.000019057092023 0.0 383.47 -6.190359769161 -6.190359769161 -6.181251837141 -6.181261878190 0.0000 0.0000 -0.0000 -0.0032
62 0.000019437461407 0.0 393.04 -6.190585983378 -6.190585983378 -6.181250787738 -6.181261871900 0.0000 0.0000 -0.0000 -0.0033
63 0.000019811023732 0.0 402.57 -6.190811270928 -6.190811270928 -6.181249712760 -6.181261866618 0.0000 0.0000 -0.0000 -0.0034
64 0.000020345807894 0.0 412.05 -6.191035523700 -6.191035523700 -6.181248777844 -6.181261857465 0.0000 0.0000 -0.0000 -0.0034
65 0.000020884862051 0.0 421.49 -6.191258653925 -6.191258653925 -6.181247836944 -6.181261852750 0.0000 0.0000 -0.0000 -0.0035
66 0.000021269802079 0.0 430.88 -6.191480558266 -6.191480558266 -6.181246718667 -6.181261836778 0.0000 0.0000 -0.0000 -0.0036
67 0.000021651084800 0.0 440.21 -6.191701179905 -6.191701179905 -6.181245599936 -6.181261833221 0.0000 0.0000 -0.0000 -0.0036
68 0.000022189733496 0.0 449.49 -6.191920421476 -6.191920421476 -6.181244623263 -6.181261820653 0.0000 0.0000 -0.0000 -0.0037
69 0.000022738646498 0.0 458.70 -6.192138229739 -6.192138229739 -6.181243659651 -6.181261814165 0.0000 0.0000 -0.0000 -0.0038
70 0.000023110796561 0.0 467.85 -6.192354533716 -6.192354533716 -6.181242514772 -6.181261803374 0.0000 0.0000 -0.0000 -0.0039
71 0.000023429443136 0.0 476.94 -6.192569288972 -6.192569288972 -6.181241324677 -6.181261797903 0.0000 0.0000 -0.0000 -0.0039
72 0.000023907326392 0.0 485.96 -6.192782444892 -6.192782444892 -6.181240304120 -6.181261796491 0.0000 0.0000 -0.0000 -0.0040
73 0.000024467710828 0.0 494.91 -6.192993949100 -6.192993949100 -6.181239370401 -6.181261789809 0.0000 0.0000 -0.0000 -0.0041
74 0.000024893776113 0.0 503.79 -6.193203767932 -6.193203767932 -6.181238313036 -6.181261780779 0.0000 0.0000 -0.0000 -0.0041
75 0.000025216182358 0.0 512.60 -6.193411870410 -6.193411870410 -6.181237165932 -6.181261769166 0.0000 0.0000 -0.0000 -0.0042
76 0.000025636052023 0.0 521.33 -6.193618238082 -6.193618238082 -6.181236142470 -6.181261763671 0.0000 0.0000 -0.0000 -0.0042
77 0.000026157078829 0.0 529.98 -6.193822840363 -6.193822840363 -6.181235241270 -6.181261755581 0.0000 0.0000 -0.0000 -0.0043
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80 0.000027293976634 0.0 555.50 -6.194425907484 -6.194425907484 -6.181232280784 -6.181261721357 0.0000 0.0000 -0.0000 -0.0044
81 0.000027774080915 0.0 563.84 -6.194623320834 -6.194623320834 -6.181231469393 -6.181261711869 0.0000 0.0000 -0.0000 -0.0045
82 0.000028224651176 0.0 572.11 -6.194818919229 -6.194818919229 -6.181230671665 -6.181261702945 0.0000 0.0000 -0.0000 -0.0045
83 0.000028572450155 0.0 580.30 -6.195012695354 -6.195012695354 -6.181229813265 -6.181261689567 0.0000 0.0000 -0.0000 -0.0046
84 0.000028929967028 0.0 588.42 -6.195204652413 -6.195204652413 -6.181229015548 -6.181261676637 0.0000 0.0000 -0.0000 -0.0046
85 0.000029376032953 0.0 596.45 -6.195394800988 -6.195394800988 -6.181228372738 -6.181261675540 0.0000 0.0000 -0.0000 -0.0047
86 0.000029811277950 0.0 604.41 -6.195583130282 -6.195583130282 -6.181227777511 -6.181261674283 0.0000 0.0000 -0.0000 -0.0047
87 0.000030145407253 0.0 612.29 -6.195769629635 -6.195769629635 -6.181227133213 -6.181261662441 0.0000 0.0000 -0.0000 -0.0047
88 0.000030468250700 0.0 620.09 -6.195954308392 -6.195954308392 -6.181226544699 -6.181261650948 0.0000 0.0000 -0.0000 -0.0048
89 0.000030889714975 0.0 627.80 -6.196137167017 -6.196137167017 -6.181226128487 -6.181261642289 0.0000 0.0000 -0.0000 -0.0048
90 0.000031340348447 0.0 635.44 -6.196318202330 -6.196318202330 -6.181225819077 -6.181261636269 0.0000 0.0000 -0.0000 -0.0048
91 0.000031695597935 0.0 643.00 -6.196497402815 -6.196497402815 -6.181225491070 -6.181261627877 0.0000 0.0000 -0.0000 -0.0048
92 0.000032000056234 0.0 650.48 -6.196674764448 -6.196674764448 -6.181225198257 -6.181261622134 0.0000 0.0000 -0.0000 -0.0049
93 0.000032378060983 0.0 657.87 -6.196850270531 -6.196850270531 -6.181225065043 -6.181261614908 0.0000 0.0000 -0.0000 -0.0049
94 0.000032801688004 0.0 665.18 -6.197023918912 -6.197023918912 -6.181225080366 -6.181261618849 0.0000 0.0000 -0.0000 -0.0049
95 0.000033147808313 0.0 672.41 -6.197195664376 -6.197195664376 -6.181225100666 -6.181261609313 0.0000 0.0000 -0.0000 -0.0049
96 0.000033440021727 0.0 679.56 -6.197365501191 -6.197365501191 -6.181225173527 -6.181261606058 0.0000 0.0000 -0.0000 -0.0049
97 0.000033809881491 0.0 686.62 -6.197533394620 -6.197533394620 -6.181225429479 -6.181261603838 0.0000 0.0000 -0.0000 -0.0049
98 0.000034240687442 0.0 693.59 -6.197699309476 -6.197699309476 -6.181225855875 -6.181261602480 0.0000 0.0000 0.0000 -0.0049
99 0.000034584783500 0.0 700.47 -6.197863204491 -6.197863204491 -6.181226308665 -6.181261601377 0.0000 0.0000 0.0000 -0.0049
* Physical Quantities at step: 100
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.19802503712 Hartree a.u.
kinetic energy = 3.61279 Hartree a.u.
electrostatic energy = -7.35294 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.71952 Hartree a.u.
n-l pseudopotential energy = 0.79972 Hartree a.u.
exchange-correlation energy = -2.53808 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-12.85 -8.16 -7.65 -7.65
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.000000
ATOMIC_POSITIONS
Si 0.94486539090534E+01 0.94486539069915E+01 0.94901198728649E+01
H 0.11250966934425E+02 0.11250967668701E+02 0.10677754968267E+02
H 0.94486494960625E+01 0.94486492920212E+01 0.66325682536844E+01
H 0.69884829256142E+01 0.10106917815269E+02 0.10679232414288E+02
H 0.10106918820229E+02 0.69884827884733E+01 0.10679231774705E+02
ATOMIC_VELOCITIES
Si 0.29566387726998E-06 0.29568055143203E-06 0.22587858163198E-03
H 0.67774668545600E-03 0.67774472688631E-03 -0.21864610571740E-02
H 0.80390577222866E-06 0.80265984192529E-06 0.20917274362722E-03
H -0.92075988598825E-03 0.23275166959963E-03 -0.21737492781401E-02
H 0.23274813832047E-03 -0.92076374285016E-03 -0.21737511086301E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2.73E+02 1.7130E-03
2 8.16E+02 1.2197E-01
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
100 0.000034838215773 0.0 707.26 -6.198025037120 -6.198025037120 -6.181226792588 -6.181261605012 0.0000 0.0000 0.0000 -0.0049
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.01s CPU 0.01s WALL ( 1 calls)
101 0.000035159164375 0.0 713.96 -6.198184745055 -6.198184745055 -6.181227461797 -6.181261605165 0.0000 0.0000 0.0000 -0.0049
102 0.000035582939356 0.0 720.55 -6.198342267457 -6.198342267457 -6.181228354148 -6.181261600212 0.0000 0.0000 0.0000 -0.0049
103 0.000035953094722 0.0 727.05 -6.198497545312 -6.198497545312 -6.181229323764 -6.181261596575 0.0000 0.0000 0.0000 -0.0049
104 0.000036200481921 0.0 733.45 -6.198650502194 -6.198650502194 -6.181230302302 -6.181261590941 0.0000 0.0000 0.0000 -0.0048
105 0.000036466445548 0.0 739.74 -6.198801071175 -6.198801071175 -6.181231448337 -6.181261596457 0.0000 0.0000 0.0000 -0.0048
106 0.000036847050039 0.0 745.92 -6.198949155307 -6.198949155307 -6.181232851572 -6.181261602730 0.0000 0.0000 0.0000 -0.0048
107 0.000037222253508 0.0 751.98 -6.199094656962 -6.199094656962 -6.181234391111 -6.181261604924 0.0000 0.0000 0.0000 -0.0048
108 0.000037479203104 0.0 757.92 -6.199237486707 -6.199237486707 -6.181235968477 -6.181261613487 0.0000 0.0000 0.0000 -0.0047
109 0.000037718600850 0.0 763.75 -6.199377530360 -6.199377530360 -6.181237680592 -6.181261620768 0.0000 0.0000 0.0000 -0.0047
110 0.000038059904087 0.0 769.44 -6.199514681114 -6.199514681114 -6.181239656785 -6.181261632860 0.0000 0.0000 0.0000 -0.0046
111 0.000038411547049 0.0 775.00 -6.199648800571 -6.199648800571 -6.181241789436 -6.181261630008 0.0000 0.0000 0.0000 -0.0046
112 0.000038643972616 0.0 780.42 -6.199779792585 -6.199779792585 -6.181243980628 -6.181261640239 0.0000 0.0000 0.0000 -0.0045
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114 0.000039152390054 0.0 790.82 -6.200031829240 -6.200031829240 -6.181248914853 -6.181261661001 0.0000 0.0000 0.0000 -0.0044
115 0.000039512590507 0.0 795.79 -6.200152596839 -6.200152596839 -6.181251747538 -6.181261670316 0.0000 0.0000 0.0000 -0.0043
116 0.000039751067038 0.0 800.60 -6.200269673727 -6.200269673727 -6.181254636355 -6.181261679492 0.0000 0.0000 0.0000 -0.0043
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119 0.000040408950601 0.0 813.98 -6.200597268126 -6.200597268126 -6.181264344019 -6.181261708493 0.0000 0.0000 0.0000 -0.0040
120 0.000040673578970 0.0 818.07 -6.200698066752 -6.200698066752 -6.181267992899 -6.181261711160 0.0000 0.0000 0.0000 -0.0040
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123 0.000041194688890 0.0 829.15 -6.200973112312 -6.200973112312 -6.181279850495 -6.181261746542 0.0000 0.0000 0.0000 -0.0037
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128 0.000041992606348 0.0 843.22 -6.201330782433 -6.201330782433 -6.181303487420 -6.181261795673 0.0000 0.0000 0.0000 -0.0031
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132 0.000042329532738 0.0 850.05 -6.201515385307 -6.201515385307 -6.181325727752 -6.181261845486 0.0000 0.0000 0.0000 -0.0025
133 0.000042388258303 0.0 851.10 -6.201546285922 -6.201546285922 -6.181331774565 -6.181261867368 0.0000 0.0000 0.0001 -0.0024
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141 0.000042283662052 0.0 849.22 -6.201556544185 -6.201556544185 -6.181386527412 -6.181261972700 0.0000 0.0000 0.0001 -0.0010
142 0.000042237687123 0.0 847.66 -6.201527016258 -6.201527016258 -6.181394181182 -6.181261988504 0.0000 0.0000 0.0001 -0.0009
143 0.000042126016759 0.0 845.79 -6.201490446632 -6.201490446632 -6.181401929144 -6.181261988947 0.0000 0.0000 0.0001 -0.0007
144 0.000041959249364 0.0 843.63 -6.201446831954 -6.201446831954 -6.181409799080 -6.181261995496 0.0000 0.0000 0.0001 -0.0005
145 0.000041819387834 0.0 841.15 -6.201396158556 -6.201396158556 -6.181417866978 -6.181262006748 0.0000 0.0000 0.0001 -0.0003
146 0.000041712571574 0.0 838.37 -6.201338423673 -6.201338423673 -6.181426131643 -6.181262020303 0.0000 0.0000 0.0001 -0.0000
147 0.000041548047371 0.0 835.29 -6.201273626241 -6.201273626241 -6.181434488673 -6.181262027725 0.0000 0.0000 0.0001 0.0002
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149 0.000041111258340 0.0 828.23 -6.201122949181 -6.201122949181 -6.181451535389 -6.181262036556 0.0000 0.0000 0.0001 0.0006
150 0.000040960380582 0.0 824.25 -6.201037159660 -6.201037159660 -6.181460345276 -6.181262048612 0.0000 0.0000 0.0001 0.0008
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152 0.000040463525270 0.0 815.41 -6.200844911027 -6.200844911027 -6.181478135057 -6.181262046560 0.0000 0.0000 0.0001 0.0013
153 0.000040173362989 0.0 810.55 -6.200738607151 -6.200738607151 -6.181487167894 -6.181262042824 0.0000 0.0000 0.0001 0.0015
154 0.000039919488313 0.0 805.41 -6.200625639777 -6.200625639777 -6.181496353270 -6.181262042976 0.0000 0.0000 0.0001 0.0018
155 0.000039621260641 0.0 799.98 -6.200506105689 -6.200506105689 -6.181505600848 -6.181262044483 0.0000 0.0000 0.0001 0.0020
156 0.000039275237519 0.0 794.29 -6.200380126589 -6.200380126589 -6.181514911641 -6.181262059120 0.0000 0.0000 0.0001 0.0023
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158 0.000038738039180 0.0 782.08 -6.200109251899 -6.200109251899 -6.181533907858 -6.181262044729 0.0000 0.0000 0.0001 0.0028
159 0.000038386497941 0.0 775.59 -6.199964667043 -6.199964667043 -6.181543454290 -6.181262052499 0.0000 0.0000 0.0001 0.0031
160 0.000037915911721 0.0 768.86 -6.199814158425 -6.199814158425 -6.181552936605 -6.181262048064 0.0000 0.0000 0.0001 0.0034
161 0.000037503531024 0.0 761.87 -6.199657904903 -6.199657904903 -6.181562541291 -6.181262048602 0.0000 0.0000 0.0001 0.0036
162 0.000037209192944 0.0 754.65 -6.199496081931 -6.199496081931 -6.181572324713 -6.181262058711 0.0000 0.0000 0.0001 0.0039
163 0.000036862963639 0.0 747.20 -6.199328850198 -6.199328850198 -6.181582092188 -6.181262061734 0.0000 0.0000 0.0001 0.0042
164 0.000036381333280 0.0 739.53 -6.199156391428 -6.199156391428 -6.181591749775 -6.181262055284 0.0000 0.0000 0.0001 0.0045
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166 0.000035567046221 0.0 723.56 -6.198796610062 -6.198796610062 -6.181611291828 -6.181262047663 0.0000 0.0000 0.0001 0.0051
167 0.000035162813079 0.0 715.28 -6.198609687001 -6.198609687001 -6.181621078717 -6.181262036692 0.0000 0.0000 0.0001 0.0054
168 0.000034624990798 0.0 706.81 -6.198418369425 -6.198418369425 -6.181630743565 -6.181262034501 0.0000 0.0000 0.0001 0.0057
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170 0.000033750479511 0.0 689.36 -6.198023390269 -6.198023390269 -6.181650231714 -6.181262010725 0.0000 0.0000 0.0001 0.0063
171 0.000033337526277 0.0 680.40 -6.197820208113 -6.197820208113 -6.181659987664 -6.181262013707 0.0000 0.0000 0.0001 0.0066
172 0.000032761839977 0.0 671.29 -6.197613515562 -6.197613515562 -6.181669540424 -6.181262004558 0.0000 0.0000 0.0001 0.0069
173 0.000032195388430 0.0 662.05 -6.197403568509 -6.197403568509 -6.181679073510 -6.181262002241 0.0000 0.0000 0.0001 0.0072
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176 0.000030821352225 0.0 633.61 -6.196756567797 -6.196756567797 -6.181707695570 -6.181261979767 0.0000 0.0000 0.0001 0.0082
177 0.000030203427858 0.0 623.93 -6.196535989041 -6.196535989041 -6.181716949475 -6.181261964082 0.0000 0.0000 0.0001 0.0085
178 0.000029739214361 0.0 614.16 -6.196313379664 -6.196313379664 -6.181726295808 -6.181261957473 0.0000 0.0000 0.0001 0.0089
179 0.000029337275108 0.0 604.32 -6.196088984278 -6.196088984278 -6.181735631634 -6.181261954793 0.0000 0.0000 0.0001 0.0092
180 0.000028793368106 0.0 594.43 -6.195863029343 -6.195863029343 -6.181744727404 -6.181261936747 0.0000 0.0000 0.0001 0.0096
181 0.000028168383837 0.0 584.48 -6.195635792863 -6.195635792863 -6.181753670689 -6.181261935721 0.0000 0.0000 0.0001 0.0099
182 0.000027664510032 0.0 574.49 -6.195407495152 -6.195407495152 -6.181762630203 -6.181261923779 0.0000 0.0000 0.0001 0.0102
183 0.000027251240840 0.0 564.47 -6.195178405401 -6.195178405401 -6.181771591775 -6.181261922575 0.0000 0.0000 0.0001 0.0106
184 0.000026737526277 0.0 554.43 -6.194948750524 -6.194948750524 -6.181780344088 -6.181261916811 0.0000 0.0000 0.0001 0.0109
185 0.000026130510972 0.0 544.39 -6.194718768829 -6.194718768829 -6.181788888419 -6.181261905240 0.0000 0.0000 0.0001 0.0113
186 0.000025601484278 0.0 534.35 -6.194488706532 -6.194488706532 -6.181797398649 -6.181261894841 0.0000 0.0000 0.0001 0.0116
187 0.000025155834638 0.0 524.31 -6.194258801429 -6.194258801429 -6.181805876473 -6.181261886077 0.0000 0.0000 0.0001 0.0120
188 0.000024646128432 0.0 514.30 -6.194029285813 -6.194029285813 -6.181814171374 -6.181261879675 0.0000 0.0000 0.0001 0.0123
189 0.000024075031474 0.0 504.32 -6.193800384009 -6.193800384009 -6.181822280544 -6.181261873615 0.0000 0.0000 0.0001 0.0127
190 0.000023584177103 0.0 494.38 -6.193572321093 -6.193572321093 -6.181830343557 -6.181261869044 0.0000 0.0000 0.0001 0.0131
191 0.000023160481099 0.0 484.48 -6.193345316612 -6.193345316612 -6.181838343272 -6.181261864854 0.0000 0.0000 0.0001 0.0134
192 0.000022646816280 0.0 474.65 -6.193119574356 -6.193119574356 -6.181846109652 -6.181261850720 0.0000 0.0000 0.0001 0.0138
193 0.000022050609956 0.0 464.89 -6.192895324922 -6.192895324922 -6.181853671338 -6.181261850088 0.0000 0.0000 0.0001 0.0142
194 0.000021554586388 0.0 455.20 -6.192672755546 -6.192672755546 -6.181861193542 -6.181261847444 0.0000 0.0000 0.0001 0.0145
195 0.000021186910966 0.0 445.59 -6.192452067157 -6.192452067157 -6.181868704794 -6.181261844938 0.0000 0.0000 0.0001 0.0149
196 0.000020760614114 0.0 436.08 -6.192233449015 -6.192233449015 -6.181876014662 -6.181261840544 0.0000 0.0000 0.0001 0.0153
197 0.000020200396439 0.0 426.68 -6.192017079759 -6.192017079759 -6.181883043929 -6.181261831397 0.0000 0.0000 0.0001 0.0156
198 0.000019664651868 0.0 417.38 -6.191803143894 -6.191803143894 -6.181889957926 -6.181261825237 0.0000 0.0000 0.0001 0.0160
199 0.000019257387209 0.0 408.19 -6.191591813465 -6.191591813465 -6.181896860147 -6.181261822181 0.0000 0.0000 0.0001 0.0164
* Physical Quantities at step: 200
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.19138324894 Hartree a.u.
kinetic energy = 3.49219 Hartree a.u.
electrostatic energy = -7.27924 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.68537 Hartree a.u.
n-l pseudopotential energy = 0.77152 Hartree a.u.
exchange-correlation energy = -2.49048 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-12.64 -7.92 -7.91 -7.18
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.000000
ATOMIC_POSITIONS
Si 0.94487816526255E+01 0.94487816102038E+01 0.95544877545897E+01
H 0.11509732902688E+02 0.11509734033988E+02 0.10055540280661E+02
H 0.94491285419972E+01 0.94491287006905E+01 0.66880903901332E+01
H 0.66349579015050E+01 0.10197032238154E+02 0.10061631542661E+02
H 0.10197034289066E+02 0.66349582250972E+01 0.10061630567736E+02
ATOMIC_VELOCITIES
Si 0.31734983363396E-06 0.31703747793710E-06 0.18019503900513E-03
H 0.38344396445567E-03 0.38344026374676E-03 -0.17008669499019E-02
H 0.59584270628577E-06 0.59990721640313E-06 0.35737920094092E-04
H -0.52894743412163E-03 0.13321047702519E-03 -0.16889846258294E-02
H 0.13321082684342E-03 -0.52894818013655E-03 -0.16889846368762E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.74E+02 1.1145E-02
2 4.55E+02 9.2165E-01
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
200 0.000018870730138 0.0 399.12 -6.191383248939 -6.191383248939 -6.181903639064 -6.181261818931 0.0000 0.0000 0.0001 0.0168
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.01s CPU 0.01s WALL ( 2 calls)
201 0.000018409496530 0.0 390.19 -6.191177599134 -6.191177599134 -6.181910194587 -6.181261810609 0.0000 0.0000 0.0001 0.0171
202 0.000017948330430 0.0 381.39 -6.190975028335 -6.190975028335 -6.181916619450 -6.181261815071 0.0000 0.0000 0.0001 0.0175
203 0.000017555952167 0.0 372.73 -6.190775652675 -6.190775652675 -6.181922958402 -6.181261807930 0.0000 0.0000 0.0001 0.0179
204 0.000017162396224 0.0 364.21 -6.190579622067 -6.190579622067 -6.181929159563 -6.181261806619 0.0000 0.0000 0.0001 0.0183
205 0.000016715038314 0.0 355.85 -6.190387056324 -6.190387056324 -6.181935169286 -6.181261809194 0.0000 0.0000 0.0001 0.0186
206 0.000016293446888 0.0 347.65 -6.190198062560 -6.190198062560 -6.181941061764 -6.181261809163 0.0000 0.0000 0.0001 0.0190
207 0.000015951833971 0.0 339.60 -6.190012749585 -6.190012749585 -6.181946894175 -6.181261808220 0.0000 0.0000 0.0001 0.0194
208 0.000015607376713 0.0 331.72 -6.189831214481 -6.189831214481 -6.181952583322 -6.181261804520 0.0000 0.0000 0.0001 0.0198
209 0.000015198684991 0.0 324.00 -6.189653546841 -6.189653546841 -6.181958071380 -6.181261799924 0.0000 0.0000 0.0001 0.0202
210 0.000014807483918 0.0 316.46 -6.189479826097 -6.189479826097 -6.181963442863 -6.181261795356 0.0000 0.0000 0.0001 0.0205
211 0.000014504675002 0.0 309.10 -6.189310127570 -6.189310127570 -6.181968774254 -6.181261794437 0.0000 0.0000 0.0001 0.0209
212 0.000014215115012 0.0 301.90 -6.189144520348 -6.189144520348 -6.181973997870 -6.181261802520 0.0000 0.0000 0.0001 0.0213
213 0.000013857597195 0.0 294.89 -6.188983040827 -6.188983040827 -6.181979018673 -6.181261803477 0.0000 0.0000 0.0001 0.0217
214 0.000013494016788 0.0 288.06 -6.188825739044 -6.188825739044 -6.181983908260 -6.181261804584 0.0000 0.0000 0.0001 0.0220
215 0.000013210244667 0.0 281.41 -6.188672654016 -6.188672654016 -6.181988758363 -6.181261809224 0.0000 0.0000 0.0001 0.0224
216 0.000012960878276 0.0 274.95 -6.188523795920 -6.188523795920 -6.181993508561 -6.181261799819 0.0000 0.0000 0.0001 0.0228
217 0.000012662402250 0.0 268.67 -6.188379202793 -6.188379202793 -6.181998098506 -6.181261796845 0.0000 0.0000 0.0001 0.0232
218 0.000012346145839 0.0 262.57 -6.188238875800 -6.188238875800 -6.182002556476 -6.181261794466 0.0000 0.0000 0.0001 0.0236
219 0.000012092555240 0.0 256.66 -6.188102812312 -6.188102812312 -6.182006963194 -6.181261790153 0.0000 0.0000 0.0001 0.0239
220 0.000011883031624 0.0 250.92 -6.187971009423 -6.187971009423 -6.182011307421 -6.181261788436 0.0000 0.0000 0.0001 0.0243
221 0.000011642774472 0.0 245.38 -6.187843451395 -6.187843451395 -6.182015518394 -6.181261790445 0.0000 0.0000 0.0001 0.0247
222 0.000011377875202 0.0 240.01 -6.187720111141 -6.187720111141 -6.182019605924 -6.181261796938 0.0000 0.0000 0.0001 0.0251
223 0.000011153265146 0.0 234.82 -6.187600945001 -6.187600945001 -6.182023628466 -6.181261798488 0.0000 0.0000 0.0001 0.0254
224 0.000010966306752 0.0 229.81 -6.187485915250 -6.187485915250 -6.182027589552 -6.181261798329 0.0000 0.0000 0.0001 0.0258
225 0.000010761820162 0.0 224.98 -6.187374971800 -6.187374971800 -6.182031437113 -6.181261796616 0.0000 0.0000 0.0001 0.0262
226 0.000010544833711 0.0 220.32 -6.187268059490 -6.187268059490 -6.182035183214 -6.181261797419 0.0000 0.0000 0.0001 0.0266
227 0.000010364898464 0.0 215.83 -6.187165111636 -6.187165111636 -6.182038880033 -6.181261800448 0.0000 0.0000 0.0001 0.0269
228 0.000010214354965 0.0 211.51 -6.187066044402 -6.187066044402 -6.182042511195 -6.181261794108 0.0000 0.0000 0.0001 0.0273
229 0.000010044265040 0.0 207.35 -6.186970799757 -6.186970799757 -6.182046052574 -6.181261800354 0.0000 0.0000 0.0001 0.0277
230 0.000009861519618 0.0 203.35 -6.186879267885 -6.186879267885 -6.182049492531 -6.181261797826 0.0000 0.0000 0.0001 0.0281
231 0.000009715784029 0.0 199.51 -6.186791369036 -6.186791369036 -6.182052898449 -6.181261801487 0.0000 0.0000 0.0001 0.0284
232 0.000009604132651 0.0 195.81 -6.186706999205 -6.186706999205 -6.182056265326 -6.181261806587 0.0000 0.0000 0.0001 0.0288
233 0.000009476453476 0.0 192.26 -6.186626048857 -6.186626048857 -6.182059542321 -6.181261809766 0.0000 0.0000 0.0001 0.0292
234 0.000009328895454 0.0 188.86 -6.186548403693 -6.186548403693 -6.182062727140 -6.181261810008 0.0000 0.0000 0.0001 0.0295
235 0.000009202674317 0.0 185.59 -6.186473954944 -6.186473954944 -6.182065873308 -6.181261817140 0.0000 0.0000 0.0001 0.0299
236 0.000009100255594 0.0 182.46 -6.186402576925 -6.186402576925 -6.182068981905 -6.181261827396 0.0000 0.0000 0.0001 0.0303
237 0.000008989074302 0.0 179.45 -6.186334135028 -6.186334135028 -6.182072015054 -6.181261833163 0.0000 0.0000 0.0001 0.0306
238 0.000008876856642 0.0 176.56 -6.186268496554 -6.186268496554 -6.182074982609 -6.181261834348 0.0000 0.0000 0.0001 0.0310
239 0.000008796543200 0.0 173.79 -6.186205531009 -6.186205531009 -6.182077925710 -6.181261837049 0.0000 0.0000 0.0001 0.0314
240 0.000008731862234 0.0 171.12 -6.186145095390 -6.186145095390 -6.182080826070 -6.181261837250 0.0000 0.0000 0.0001 0.0317
241 0.000008639828998 0.0 168.56 -6.186087048680 -6.186087048680 -6.182083643603 -6.181261835934 0.0000 0.0000 0.0001 0.0321
242 0.000008535035399 0.0 166.09 -6.186031248729 -6.186031248729 -6.182086397973 -6.181261836353 0.0000 0.0000 0.0001 0.0325
243 0.000008467601031 0.0 163.71 -6.185977548283 -6.185977548283 -6.182089142185 -6.181261839702 0.0000 0.0000 0.0001 0.0328
244 0.000008425453314 0.0 161.42 -6.185925790668 -6.185925790668 -6.182091858004 -6.181261838253 0.0000 0.0000 0.0001 0.0332
245 0.000008348765862 0.0 159.21 -6.185875831682 -6.185875831682 -6.182094492123 -6.181261837043 0.0000 0.0000 0.0001 0.0335
246 0.000008241974543 0.0 157.06 -6.185827518544 -6.185827518544 -6.182097049311 -6.181261835014 0.0000 0.0000 0.0001 0.0339
247 0.000008172657435 0.0 154.99 -6.185780700931 -6.185780700931 -6.182099600120 -6.181261833883 0.0000 0.0000 0.0001 0.0342
248 0.000008151314206 0.0 152.96 -6.185735227150 -6.185735227150 -6.182102155531 -6.181261833015 0.0000 0.0000 0.0001 0.0346
249 0.000008116640610 0.0 150.99 -6.185690949907 -6.185690949907 -6.182104657611 -6.181261834752 0.0000 0.0000 0.0001 0.0349
250 0.000008042851880 0.0 149.07 -6.185647717511 -6.185647717511 -6.182107079082 -6.181261836651 0.0000 0.0000 0.0001 0.0353
251 0.000007968478679 0.0 147.19 -6.185605386171 -6.185605386171 -6.182109463031 -6.181261842428 0.0000 0.0000 0.0001 0.0356
252 0.000007913659823 0.0 145.34 -6.185563804185 -6.185563804185 -6.182111823208 -6.181261844976 0.0000 0.0000 0.0001 0.0360
253 0.000007855390575 0.0 143.52 -6.185522830478 -6.185522830478 -6.182114136879 -6.181261843946 0.0000 0.0000 0.0001 0.0363
254 0.000007791084331 0.0 141.72 -6.185482330299 -6.185482330299 -6.182116405956 -6.181261843307 0.0000 0.0000 0.0001 0.0367
255 0.000007749203881 0.0 139.93 -6.185442169240 -6.185442169240 -6.182118658817 -6.181261842545 0.0000 0.0000 0.0001 0.0370
256 0.000007716577782 0.0 138.15 -6.185402222539 -6.185402222539 -6.182120886935 -6.181261845971 0.0000 0.0000 0.0001 0.0374
257 0.000007645676135 0.0 136.39 -6.185362352271 -6.185362352271 -6.182123028591 -6.181261839122 0.0000 0.0000 0.0001 0.0377
258 0.000007547782493 0.0 134.62 -6.185322454677 -6.185322454677 -6.182125109844 -6.181261836572 0.0000 0.0000 0.0001 0.0380
259 0.000007486146663 0.0 132.85 -6.185282412665 -6.185282412665 -6.182127188394 -6.181261832666 0.0000 0.0000 0.0001 0.0384
260 0.000007461891869 0.0 131.06 -6.185242120204 -6.185242120204 -6.182129263834 -6.181261825859 0.0000 0.0000 0.0001 0.0387
261 0.000007407460479 0.0 129.27 -6.185201486399 -6.185201486399 -6.182131274930 -6.181261822503 0.0000 0.0000 0.0001 0.0390
262 0.000007306034776 0.0 127.46 -6.185160414864 -6.185160414864 -6.182133197565 -6.181261815351 0.0000 0.0000 0.0001 0.0394
263 0.000007219036761 0.0 125.62 -6.185118836138 -6.185118836138 -6.182135104014 -6.181261815377 0.0000 0.0000 0.0001 0.0397
264 0.000007172432417 0.0 123.77 -6.185076663478 -6.185076663478 -6.182137004406 -6.181261806935 0.0000 0.0000 0.0001 0.0400
265 0.000007109491248 0.0 121.89 -6.185033847166 -6.185033847166 -6.182138854026 -6.181261802258 0.0000 0.0000 0.0001 0.0404
266 0.000006998705234 0.0 119.98 -6.184990328297 -6.184990328297 -6.182140613868 -6.181261794065 0.0000 0.0000 0.0001 0.0407
267 0.000006892365649 0.0 118.05 -6.184946062549 -6.184946062549 -6.182142333865 -6.181261780242 0.0000 0.0000 0.0001 0.0410
268 0.000006827553368 0.0 116.08 -6.184901033181 -6.184901033181 -6.182144064001 -6.181261773982 0.0000 0.0000 0.0001 0.0413
269 0.000006757859268 0.0 114.08 -6.184855207233 -6.184855207233 -6.182145743547 -6.181261761255 0.0000 0.0000 0.0001 0.0417
270 0.000006646201284 0.0 112.05 -6.184808587411 -6.184808587411 -6.182147345607 -6.181261752509 0.0000 0.0000 0.0001 0.0420
271 0.000006532219188 0.0 109.99 -6.184761175589 -6.184761175589 -6.182148907730 -6.181261745905 0.0000 0.0000 0.0001 0.0423
272 0.000006449788464 0.0 107.89 -6.184712982659 -6.184712982659 -6.182150457496 -6.181261735408 0.0000 0.0000 0.0001 0.0426
273 0.000006357474975 0.0 105.77 -6.184664039250 -6.184664039250 -6.182151954821 -6.181261722598 0.0000 0.0000 0.0001 0.0429
274 0.000006218572415 0.0 103.62 -6.184614388972 -6.184614388972 -6.182153364666 -6.181261709314 0.0000 0.0000 0.0001 0.0433
275 0.000006077281328 0.0 101.44 -6.184564080266 -6.184564080266 -6.182154725701 -6.181261690158 0.0000 0.0000 0.0001 0.0436
276 0.000005983156580 0.0 99.24 -6.184513194156 -6.184513194156 -6.182156101251 -6.181261679015 0.0000 0.0000 0.0001 0.0439
277 0.000005900001761 0.0 97.02 -6.184461794339 -6.184461794339 -6.182157437402 -6.181261658227 0.0000 0.0000 0.0001 0.0442
278 0.000005769291205 0.0 94.79 -6.184409987024 -6.184409987024 -6.182158688732 -6.181261640866 0.0000 0.0000 0.0001 0.0445
279 0.000005611211499 0.0 92.54 -6.184357868296 -6.184357868296 -6.182159866569 -6.181261617957 0.0000 0.0000 0.0001 0.0448
280 0.000005481849902 0.0 90.29 -6.184305574241 -6.184305574241 -6.182161043844 -6.181261606179 0.0000 0.0000 0.0001 0.0451
281 0.000005376703764 0.0 88.04 -6.184253215495 -6.184253215495 -6.182162194958 -6.181261584196 0.0000 0.0000 0.0001 0.0454
282 0.000005253276239 0.0 85.79 -6.184200944766 -6.184200944766 -6.182163286021 -6.181261560274 0.0000 0.0000 0.0001 0.0457
283 0.000005107645329 0.0 83.56 -6.184148919337 -6.184148919337 -6.182164315307 -6.181261536160 0.0000 0.0000 0.0001 0.0460
284 0.000004968892741 0.0 81.34 -6.184097314990 -6.184097314990 -6.182165320634 -6.181261520049 0.0000 0.0000 0.0001 0.0463
285 0.000004841418764 0.0 79.15 -6.184046304866 -6.184046304866 -6.182166300166 -6.181261505069 0.0000 0.0000 0.0001 0.0466
286 0.000004707983804 0.0 77.00 -6.183996071385 -6.183996071385 -6.182167228946 -6.181261482751 0.0000 0.0000 0.0001 0.0469
287 0.000004572128102 0.0 74.89 -6.183946820361 -6.183946820361 -6.182168117055 -6.181261458774 0.0000 0.0000 0.0001 0.0472
288 0.000004447376598 0.0 72.83 -6.183898767495 -6.183898767495 -6.182168984920 -6.181261439064 0.0000 0.0000 0.0001 0.0475
289 0.000004324770845 0.0 70.83 -6.183852124890 -6.183852124890 -6.182169816177 -6.181261415128 0.0000 0.0000 0.0001 0.0478
290 0.000004191954192 0.0 68.90 -6.183807117106 -6.183807117106 -6.182170595463 -6.181261382745 0.0000 0.0000 0.0001 0.0480
291 0.000004061857413 0.0 67.06 -6.183763995799 -6.183763995799 -6.182171353497 -6.181261358373 0.0000 0.0000 0.0001 0.0483
292 0.000003949313635 0.0 65.30 -6.183722993686 -6.183722993686 -6.182172097421 -6.181261332877 0.0000 0.0000 0.0001 0.0486
293 0.000003843996930 0.0 63.64 -6.183684359310 -6.183684359310 -6.182172817241 -6.181261305031 0.0000 0.0000 0.0001 0.0489
294 0.000003728821150 0.0 62.10 -6.183648356976 -6.183648356976 -6.182173507770 -6.181261285051 0.0000 0.0000 0.0001 0.0492
295 0.000003612062363 0.0 60.67 -6.183615231395 -6.183615231395 -6.182174166090 -6.181261259941 0.0000 0.0000 0.0001 0.0494
296 0.000003512091010 0.0 59.38 -6.183585249648 -6.183585249648 -6.182174819397 -6.181261236622 0.0000 0.0000 0.0001 0.0497
297 0.000003426359509 0.0 58.24 -6.183558676790 -6.183558676790 -6.182175468921 -6.181261216863 0.0000 0.0000 0.0001 0.0500
298 0.000003343985607 0.0 57.25 -6.183535767548 -6.183535767548 -6.182176095861 -6.181261190627 0.0000 0.0000 0.0001 0.0502
299 0.000003271481312 0.0 56.42 -6.183516793131 -6.183516793131 -6.182176716612 -6.181261165579 0.0000 0.0000 0.0001 0.0505
* Physical Quantities at step: 300
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.18350201686 Hartree a.u.
kinetic energy = 3.61338 Hartree a.u.
electrostatic energy = -7.34936 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.71780 Hartree a.u.
n-l pseudopotential energy = 0.80506 Hartree a.u.
exchange-correlation energy = -2.53477 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-12.92 -8.23 -8.22 -6.84
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.000000
ATOMIC_POSITIONS
Si 0.94487295796637E+01 0.94487294877441E+01 0.95805296698051E+01
H 0.11408593868413E+02 0.11408595114338E+02 0.98203439721654E+01
H 0.94483276135151E+01 0.94483285863961E+01 0.66649913103476E+01
H 0.67717507984410E+01 0.10162487114917E+02 0.98268839593586E+01
H 0.10162489874082E+02 0.67717513744646E+01 0.98268831230484E+01
ATOMIC_VELOCITIES
Si -0.80928967083338E-06 -0.80936084223548E-06 -0.33204702874767E-04
H -0.41799603059722E-03 -0.41799446334034E-03 0.34818156005118E-03
H -0.55479374297396E-05 -0.55481927832557E-05 -0.92451514586561E-04
H 0.57995945731276E-03 -0.13869229018054E-03 0.34053055946920E-03
H -0.13869142458239E-03 0.57995810392744E-03 0.34053354291935E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 5.99E+00 1.7292E-02
2 6.82E+01 1.2405E+00
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
300 0.000003214100389 0.0 55.77 -6.183502016859 -6.183502016859 -6.182177340416 -6.181261143399 0.0000 0.0000 0.0001 0.0508
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.01s CPU 0.02s WALL ( 3 calls)
301 0.000003158116008 0.0 55.31 -6.183491694002 -6.183491694002 -6.182177950736 -6.181261118875 0.0000 0.0000 0.0001 0.0510
302 0.000003097963037 0.0 55.05 -6.183486088524 -6.183486088524 -6.182178551961 -6.181261099474 0.0000 0.0000 0.0001 0.0513
303 0.000003053597537 0.0 55.00 -6.183485448401 -6.183485448401 -6.182179163463 -6.181261082050 0.0000 0.0000 0.0001 0.0515
304 0.000003038255268 0.0 55.16 -6.183490016923 -6.183490016923 -6.182179799366 -6.181261064871 0.0000 0.0000 0.0001 0.0518
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396 0.000030650099691 0.0 631.01 -6.197447081869 -6.197447081869 -6.182457097113 -6.181162274798 0.0000 0.0000 0.0001 0.0725
397 0.000030675334829 0.0 631.95 -6.197478259603 -6.197478259603 -6.182465866026 -6.181162279580 0.0000 0.0000 0.0001 0.0728
398 0.000030696206222 0.0 632.74 -6.197505886360 -6.197505886360 -6.182474722964 -6.181162278387 0.0000 0.0000 0.0001 0.0731
399 0.000030674262420 0.0 633.39 -6.197530166258 -6.197530166258 -6.182483633167 -6.181162276561 0.0000 0.0000 0.0001 0.0734
* Physical Quantities at step: 400
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.19755129883 Hartree a.u.
kinetic energy = 3.51545 Hartree a.u.
electrostatic energy = -7.29513 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.69265 Hartree a.u.
n-l pseudopotential energy = 0.77577 Hartree a.u.
exchange-correlation energy = -2.50100 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-12.67 -7.83 -7.83 -7.51
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.000005
ATOMIC_POSITIONS
Si 0.94484756941901E+01 0.94484755709168E+01 0.95338414576914E+01
H 0.11465530725276E+02 0.11465532442754E+02 0.10264227305793E+02
H 0.94465320097131E+01 0.94465335547139E+01 0.67064872249387E+01
H 0.66975968754233E+01 0.10186803944149E+02 0.10268582059270E+02
H 0.10186807692599E+02 0.66975974214352E+01 0.10268580945882E+02
ATOMIC_VELOCITIES
Si -0.43687155060201E-06 -0.43691766399290E-06 -0.22839567551419E-03
H 0.14582524456908E-03 0.14583167389365E-03 0.22315311230620E-02
H -0.54305973068436E-05 -0.54302473093126E-05 0.40061627912397E-04
H -0.20064794365740E-03 0.65504899335045E-04 0.22297611357969E-02
H 0.65513074023194E-04 -0.20064402095413E-03 0.22297586956049E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 3.06E+02 6.8924E-03
2 7.16E+02 6.0215E-01
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
400 0.000030623596578 0.0 633.90 -6.197551298833 -6.197551298833 -6.182492607332 -6.181162272322 0.0000 0.0000 0.0001 0.0737
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.02s CPU 0.02s WALL ( 4 calls)
401 0.000030574304289 0.0 634.29 -6.197569495762 -6.197569495762 -6.182501681285 -6.181162273000 0.0000 0.0000 0.0001 0.0740
402 0.000030535687180 0.0 634.55 -6.197584951319 -6.197584951319 -6.182510852315 -6.181162268154 0.0000 0.0000 0.0001 0.0743
403 0.000030510062692 0.0 634.70 -6.197597878403 -6.197597878403 -6.182520130697 -6.181162267273 0.0000 0.0000 0.0001 0.0746
404 0.000030492955647 0.0 634.76 -6.197608475610 -6.197608475610 -6.182529505923 -6.181162265805 0.0000 0.0000 0.0001 0.0750
405 0.000030459919390 0.0 634.71 -6.197616948583 -6.197616948583 -6.182538954183 -6.181162265796 0.0000 0.0000 0.0001 0.0753
406 0.000030397661703 0.0 634.59 -6.197623501989 -6.197623501989 -6.182548463528 -6.181162269926 0.0000 0.0000 0.0001 0.0756
407 0.000030332363568 0.0 634.39 -6.197628328437 -6.197628328437 -6.182558054045 -6.181162273368 0.0000 0.0000 0.0001 0.0759
408 0.000030292174622 0.0 634.12 -6.197631617816 -6.197631617816 -6.182567747251 -6.181162270702 0.0000 0.0000 0.0001 0.0762
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416 0.000029913227297 0.0 630.43 -6.197625023807 -6.197625023807 -6.182648768961 -6.181162886953 0.0000 0.0000 0.0001 0.0789
417 0.000029849083734 0.0 629.84 -6.197622569870 -6.197622569870 -6.182660304973 -6.181164038612 0.0000 0.0000 0.0001 0.0793
418 0.000029820104093 0.0 629.20 -6.197620155609 -6.197620155609 -6.182672967996 -6.181166206899 0.0000 0.0000 0.0001 0.0796
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446 0.000030642617963 0.0 622.14 -6.197520812209 -6.197520812209 -6.182696636353 -6.180862934406 0.0000 0.0000 0.0001 0.0906
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463 0.000031445343161 0.0 616.08 -6.197605504783 -6.197605504783 -6.182925861871 -6.180863677868 0.0000 0.0000 0.0002 0.0984
464 0.000031514197779 0.0 615.63 -6.197608952497 -6.197608952497 -6.182940044366 -6.180863739098 0.0000 0.0000 0.0002 0.0988
465 0.000031604104800 0.0 615.12 -6.197611175821 -6.197611175821 -6.182954382469 -6.180863865930 0.0000 0.0000 0.0002 0.0993
466 0.000031650620817 0.0 614.53 -6.197611933360 -6.197611933360 -6.182968970817 -6.180864219251 0.0000 0.0000 0.0002 0.0998
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468 0.000031676532885 0.0 613.02 -6.197607898298 -6.197607898298 -6.183000231654 -6.180866885872 0.0000 0.0000 0.0002 0.1008
469 0.000031738156861 0.0 612.02 -6.197602395425 -6.197602395425 -6.183017914040 -6.180870134121 0.0000 0.0000 0.0002 0.1013
470 0.000031773329254 0.0 610.79 -6.197594007114 -6.197594007114 -6.183037641559 -6.180875401689 0.0000 0.0000 0.0002 0.1018
471 0.000031760668747 0.0 609.29 -6.197582235059 -6.197582235059 -6.183059870345 -6.180883172535 0.0000 0.0000 0.0002 0.1023
472 0.000031750858465 0.0 607.48 -6.197566534134 -6.197566534134 -6.183084892168 -6.180893695361 0.0000 0.0000 0.0002 0.1028
473 0.000031754490934 0.0 605.34 -6.197546315532 -6.197546315532 -6.183112526747 -6.180906787837 0.0000 0.0000 0.0002 0.1033
474 0.000031711735576 0.0 602.88 -6.197520952528 -6.197520952528 -6.183141900756 -6.180921645427 0.0000 0.0000 0.0002 0.1038
475 0.000031607575136 0.0 600.12 -6.197489809099 -6.197489809099 -6.183171465202 -6.180936742825 0.0000 0.0000 0.0002 0.1043
476 0.000031511746202 0.0 597.13 -6.197452245673 -6.197452245673 -6.183199053997 -6.180949851903 0.0000 0.0000 0.0002 0.1048
477 0.000031462552525 0.0 594.00 -6.197407669209 -6.197407669209 -6.183222009086 -6.180958282351 0.0000 0.0000 0.0002 0.1053
478 0.000031415066124 0.0 590.82 -6.197355514364 -6.197355514364 -6.183237478528 -6.180959231051 0.0000 0.0000 0.0002 0.1058
479 0.000031343416037 0.0 587.67 -6.197295293596 -6.197295293596 -6.183243056630 -6.180950319858 0.0000 0.0000 0.0002 0.1064
480 0.000031281473375 0.0 584.61 -6.197226630406 -6.197226630406 -6.183237353638 -6.180930125132 0.0000 0.0000 0.0002 0.1069
481 0.000031237043399 0.0 581.65 -6.197149235268 -6.197149235268 -6.183220247892 -6.180898516663 0.0000 0.0000 0.0002 0.1074
482 0.000031173774581 0.0 578.72 -6.197062925443 -6.197062925443 -6.183193000564 -6.180856791725 0.0000 0.0000 0.0002 0.1079
483 0.000031093945137 0.0 575.74 -6.196967669671 -6.196967669671 -6.183158198704 -6.180807536600 0.0000 0.0000 0.0002 0.1085
484 0.000031037019185 0.0 572.58 -6.196863520107 -6.196863520107 -6.183119255973 -6.180754129819 0.0000 0.0000 0.0002 0.1090
485 0.000030990417442 0.0 569.11 -6.196750659228 -6.196750659228 -6.183079805957 -6.180700225255 0.0000 0.0000 0.0002 0.1095
486 0.000030886008727 0.0 565.21 -6.196629349115 -6.196629349115 -6.183043095457 -6.180649148872 0.0000 0.0000 0.0002 0.1101
487 0.000030704780274 0.0 560.79 -6.196499937315 -6.196499937315 -6.183011679938 -6.180603488979 0.0000 0.0000 0.0002 0.1106
488 0.000030501421543 0.0 555.81 -6.196362803117 -6.196362803117 -6.182987191271 -6.180564838601 0.0000 0.0000 0.0002 0.1112
489 0.000030299042063 0.0 550.25 -6.196218370656 -6.196218370656 -6.182970254535 -6.180533816601 0.0000 0.0000 0.0002 0.1117
490 0.000030045257699 0.0 544.14 -6.196067079705 -6.196067079705 -6.182960588727 -6.180510211321 0.0000 0.0000 0.0002 0.1122
491 0.000029712872781 0.0 537.53 -6.195909356191 -6.195909356191 -6.182957337591 -6.180493209942 0.0000 0.0000 0.0002 0.1128
492 0.000029352773994 0.0 530.48 -6.195745595170 -6.195745595170 -6.182959383124 -6.180481658650 0.0000 0.0000 0.0002 0.1133
493 0.000029009296123 0.0 523.04 -6.195576175129 -6.195576175129 -6.182965516243 -6.180474317747 0.0000 0.0000 0.0002 0.1139
494 0.000028658086233 0.0 515.28 -6.195401425508 -6.195401425508 -6.182974518833 -6.180470005766 0.0000 0.0000 0.0002 0.1145
495 0.000028265164137 0.0 507.24 -6.195221658303 -6.195221658303 -6.182985355824 -6.180467732570 0.0000 0.0000 0.0002 0.1150
496 0.000027842133134 0.0 498.97 -6.195037150419 -6.195037150419 -6.182997252975 -6.180466722120 0.0000 0.0000 0.0002 0.1156
497 0.000027411861078 0.0 490.49 -6.194848150001 -6.194848150001 -6.183009664418 -6.180466414597 0.0000 0.0000 0.0002 0.1161
498 0.000026972580619 0.0 481.83 -6.194654899578 -6.194654899578 -6.183022225142 -6.180466454990 0.0000 0.0000 0.0002 0.1167
499 0.000026520447954 0.0 473.01 -6.194457597672 -6.194457597672 -6.183034687384 -6.180466607072 0.0000 0.0000 0.0002 0.1172
* Physical Quantities at step: 500
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.19425649284 Hartree a.u.
kinetic energy = 3.60496 Hartree a.u.
electrostatic energy = -7.34679 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.71706 Hartree a.u.
n-l pseudopotential energy = 0.79891 Hartree a.u.
exchange-correlation energy = -2.53427 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-12.86 -8.46 -7.46 -7.46
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.000196
ATOMIC_POSITIONS
Si 0.94484462452366E+01 0.94484460974967E+01 0.94874743427355E+01
H 0.11240357614870E+02 0.11240359591511E+02 0.10809394120632E+02
H 0.94453949005888E+01 0.94453966168498E+01 0.67481731650986E+01
H 0.70033371688745E+01 0.10105926937047E+02 0.10815541338705E+02
H 0.10105931011701E+02 0.70033374216958E+01 0.10815539607899E+02
ATOMIC_VELOCITIES
Si -0.31937608668819E-07 -0.31903053532290E-07 -0.33448723578133E-04
H -0.11966062450047E-02 -0.11966088586471E-02 0.10856602791914E-02
H -0.20255966384775E-05 -0.20254370769468E-05 0.23708105963680E-03
H 0.16383584429031E-02 -0.44688211740584E-03 0.10956184823316E-02
H -0.44688173284568E-03 0.16383543007796E-02 0.10956187350564E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 6.97E+01 6.1786E-04
2 5.63E+02 6.3459E-02
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
500 0.000026063633355 0.0 464.03 -6.194256492844 -6.194256492844 -6.183046980358 -6.180466799151 0.0000 0.0000 0.0002 0.1178
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.02s CPU 0.03s WALL ( 5 calls)
501 0.000025601386627 0.0 454.91 -6.194051793948 -6.194051793948 -6.183059052810 -6.180466987642 0.0000 0.0000 0.0002 0.1184
502 0.000025127843938 0.0 445.66 -6.193843741573 -6.193843741573 -6.183070898544 -6.180467178807 0.0000 0.0000 0.0002 0.1189
503 0.000024647065988 0.0 436.29 -6.193632568073 -6.193632568073 -6.183082507004 -6.180467364300 0.0000 0.0000 0.0002 0.1195
504 0.000024158236943 0.0 426.81 -6.193418533703 -6.193418533703 -6.183093881300 -6.180467553968 0.0000 0.0000 0.0002 0.1201
505 0.000023648982989 0.0 417.22 -6.193201891708 -6.193201891708 -6.183104999546 -6.180467743837 0.0000 0.0000 0.0002 0.1207
506 0.000023128901985 0.0 407.55 -6.192982906275 -6.192982906275 -6.183115863164 -6.180467930892 0.0000 0.0000 0.0002 0.1212
507 0.000022624431755 0.0 397.80 -6.192761843964 -6.192761843964 -6.183126498610 -6.180468119961 0.0000 0.0000 0.0002 0.1218
508 0.000022128766554 0.0 387.98 -6.192538963409 -6.192538963409 -6.183136932364 -6.180468348807 0.0000 0.0000 0.0002 0.1224
509 0.000021601524362 0.0 378.10 -6.192314500760 -6.192314500760 -6.183147220863 -6.180468718454 0.0000 0.0000 0.0002 0.1229
510 0.000021043954616 0.0 368.14 -6.192088682577 -6.192088682577 -6.183157582447 -6.180469450073 0.0000 0.0000 0.0002 0.1235
511 0.000020509635789 0.0 358.10 -6.191861690040 -6.191861690040 -6.183168412477 -6.180470889671 0.0000 0.0000 0.0002 0.1241
512 0.000020005152309 0.0 347.96 -6.191633646947 -6.191633646947 -6.183180194442 -6.180473518751 0.0000 0.0000 0.0002 0.1247
513 0.000019463104712 0.0 337.68 -6.191404620523 -6.191404620523 -6.183193459917 -6.180477941447 0.0000 0.0000 0.0002 0.1252
514 0.000018864174563 0.0 327.24 -6.191174619314 -6.191174619314 -6.183208835323 -6.180484809399 0.0000 0.0000 0.0002 0.1258
515 0.000018277157808 0.0 316.59 -6.190943596973 -6.190943596973 -6.183226949471 -6.180494689416 0.0000 0.0000 0.0002 0.1264
516 0.000017730944427 0.0 305.71 -6.190711421853 -6.190711421853 -6.183248070278 -6.180507828091 0.0000 0.0000 0.0002 0.1270
517 0.000017156398642 0.0 294.60 -6.190477919997 -6.190477919997 -6.183271848129 -6.180523952796 0.0000 0.0000 0.0002 0.1276
518 0.000016517875314 0.0 283.28 -6.190242904413 -6.190242904413 -6.183297243605 -6.180542067135 0.0000 0.0000 0.0002 0.1281
519 0.000015882400774 0.0 271.82 -6.190006151710 -6.190006151710 -6.183322427109 -6.180560280514 0.0000 0.0000 0.0002 0.1287
520 0.000015294746107 0.0 260.32 -6.189767481308 -6.189767481308 -6.183344755987 -6.180575909177 0.0000 0.0000 0.0002 0.1293
521 0.000014703949436 0.0 248.90 -6.189526740808 -6.189526740808 -6.183360932872 -6.180585707018 0.0000 0.0000 0.0002 0.1299
522 0.000014084478383 0.0 237.72 -6.189283875923 -6.189283875923 -6.183367660431 -6.180586398584 0.0000 0.0000 0.0002 0.1304
523 0.000013506694522 0.0 226.90 -6.189038928005 -6.189038928005 -6.183362307298 -6.180575274668 0.0000 0.0000 0.0002 0.1310
524 0.000013010040052 0.0 216.52 -6.188792083432 -6.188792083432 -6.183343415026 -6.180550826860 0.0000 0.0000 0.0002 0.1316
525 0.000012528760106 0.0 206.62 -6.188543661250 -6.188543661250 -6.183311014238 -6.180513139226 0.0000 0.0000 0.0002 0.1322
526 0.000012017578399 0.0 197.17 -6.188294144611 -6.188294144611 -6.183266872421 -6.180464012023 0.0000 0.0000 0.0002 0.1327
527 0.000011533346450 0.0 188.08 -6.188044174250 -6.188044174250 -6.183214296961 -6.180406684762 0.0000 0.0000 0.0002 0.1333
528 0.000011115398470 0.0 179.23 -6.187794501498 -6.187794501498 -6.183157409101 -6.180345231035 0.0000 0.0000 0.0002 0.1339
529 0.000010697943384 0.0 170.51 -6.187546004436 -6.187546004436 -6.183100391816 -6.180283894451 0.0000 0.0000 0.0002 0.1344
530 0.000010221186938 0.0 161.81 -6.187299655810 -6.187299655810 -6.183046944593 -6.180226432043 0.0000 0.0000 0.0002 0.1350
531 0.000009730557685 0.0 153.06 -6.187056480239 -6.187056480239 -6.182999901342 -6.180175632260 0.0000 0.0000 0.0002 0.1356
532 0.000009273875672 0.0 144.24 -6.186817506613 -6.186817506613 -6.182960905491 -6.180133091858 0.0000 0.0000 0.0002 0.1362
533 0.000008804894152 0.0 135.37 -6.186583760875 -6.186583760875 -6.182930381799 -6.180099282953 0.0000 0.0000 0.0002 0.1367
534 0.000008277827946 0.0 126.50 -6.186356225251 -6.186356225251 -6.182907844043 -6.180073765109 0.0000 0.0000 0.0002 0.1373
535 0.000007743717477 0.0 117.70 -6.186135815022 -6.186135815022 -6.182892293349 -6.180055486664 0.0000 0.0000 0.0002 0.1378
536 0.000007259779755 0.0 109.06 -6.185923369087 -6.185923369087 -6.182882439538 -6.180043096418 0.0000 0.0000 0.0002 0.1384
537 0.000006798515847 0.0 100.64 -6.185719634460 -6.185719634460 -6.182876857509 -6.180035190804 0.0000 0.0000 0.0002 0.1390
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540 0.000005408777001 0.0 77.41 -6.185166804617 -6.185166804617 -6.182874091725 -6.180026784658 0.0000 0.0000 0.0002 0.1406
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545 0.000003633814538 0.0 47.64 -6.184465050315 -6.184465050315 -6.182881082250 -6.180027536378 0.0000 0.0000 0.0002 0.1434
546 0.000003358939267 0.0 43.16 -6.184360013444 -6.184360013444 -6.182882732465 -6.180028293901 0.0000 0.0000 0.0002 0.1439
547 0.000003094996384 0.0 39.02 -6.184267088398 -6.184267088398 -6.182889587083 -6.180034359962 0.0000 0.0000 0.0002 0.1445
548 0.000002855614169 0.0 34.90 -6.184186448180 -6.184186448180 -6.182911632297 -6.180055701872 0.0000 0.0000 0.0002 0.1450
549 0.000002598020018 0.0 30.50 -6.184118361026 -6.184118361026 -6.182957897174 -6.180101393964 0.0000 0.0000 0.0002 0.1455
550 0.000002272389690 0.0 25.67 -6.184063200283 -6.184063200283 -6.183034365427 -6.180177477747 0.0000 0.0000 0.0002 0.1461
551 0.000001884445174 0.0 20.43 -6.184021424313 -6.184021424313 -6.183142504103 -6.180285424047 0.0000 0.0000 0.0002 0.1466
552 0.000001469003297 0.0 15.13 -6.183993581426 -6.183993581426 -6.183275598997 -6.180418488757 0.0000 0.0000 0.0002 0.1471
553 0.000001063002373 0.0 10.43 -6.183980263671 -6.183980263671 -6.183417051724 -6.180560028722 0.0000 0.0000 0.0002 0.1476
554 0.000000729287594 0.0 7.28 -6.183982007938 -6.183982007938 -6.183542538368 -6.180685629241 0.0000 0.0000 0.0002 0.1482
555 0.000000539277687 0.0 6.70 -6.183999189466 -6.183999189466 -6.183624893790 -6.180768002065 0.0000 0.0000 0.0002 0.1487
556 0.000000538412951 0.0 9.50 -6.184031941648 -6.184031941648 -6.183640698473 -6.180783608735 0.0000 0.0000 0.0002 0.1492
557 0.000000758466837 0.0 16.09 -6.184080060514 -6.184080060514 -6.183576545885 -6.180718923456 0.0000 0.0000 0.0002 0.1497
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559 0.000001871403858 0.0 39.54 -6.184219801636 -6.184219801636 -6.183223566054 -6.180363517311 0.0000 0.0000 0.0002 0.1507
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561 0.000003425740067 0.0 70.59 -6.184409890786 -6.184409890786 -6.182708280686 -6.179844037379 0.0000 0.0000 0.0002 0.1517
562 0.000004206742087 0.0 86.17 -6.184520176602 -6.184520176602 -6.182455968013 -6.179589068850 0.0000 0.0000 0.0002 0.1523
563 0.000004938974594 0.0 100.63 -6.184638592289 -6.184638592289 -6.182234501166 -6.179364643714 0.0000 0.0000 0.0002 0.1528
564 0.000005585586621 0.0 113.59 -6.184763771749 -6.184763771749 -6.182053132869 -6.179180084681 0.0000 0.0000 0.0002 0.1533
565 0.000006135618457 0.0 125.02 -6.184894608061 -6.184894608061 -6.181911638779 -6.179035215866 0.0000 0.0000 0.0002 0.1538
566 0.000006615649681 0.0 135.26 -6.185030269472 -6.185030269472 -6.181801892942 -6.178921918061 0.0000 0.0000 0.0002 0.1542
567 0.000007076043404 0.0 144.82 -6.185170286337 -6.185170286337 -6.181711355751 -6.178827624277 0.0000 0.0000 0.0002 0.1547
568 0.000007553251534 0.0 154.06 -6.185314506429 -6.185314506429 -6.181632002185 -6.178744285545 0.0000 0.0000 0.0002 0.1552
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570 0.000008472889431 0.0 172.00 -6.185616126274 -6.185616126274 -6.181498028323 -6.178601766124 0.0000 0.0000 0.0002 0.1562
571 0.000008913879920 0.0 180.93 -6.185774244611 -6.185774244611 -6.181439321502 -6.178538505827 0.0000 0.0000 0.0002 0.1567
572 0.000009396012013 0.0 189.85 -6.185937941645 -6.185937941645 -6.181386847697 -6.178481238379 0.0000 0.0000 0.0002 0.1572
573 0.000009883081176 0.0 198.71 -6.186107761932 -6.186107761932 -6.181342731092 -6.178432125236 0.0000 0.0000 0.0002 0.1577
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575 0.000010730925166 0.0 216.20 -6.186467918942 -6.186467918942 -6.181282120469 -6.178361061031 0.0000 0.0000 0.0002 0.1587
576 0.000011183122997 0.0 224.91 -6.186659153491 -6.186659153491 -6.181264681353 -6.178338075658 0.0000 0.0000 0.0002 0.1592
577 0.000011651696666 0.0 233.67 -6.186858283150 -6.186858283150 -6.181254195670 -6.178321832595 0.0000 0.0000 0.0002 0.1596
578 0.000012084055250 0.0 242.57 -6.187065524231 -6.187065524231 -6.181249149005 -6.178310867522 0.0000 0.0000 0.0002 0.1601
579 0.000012510984295 0.0 251.65 -6.187280983619 -6.187280983619 -6.181248185423 -6.178303789659 0.0000 0.0000 0.0002 0.1606
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581 0.000013518414547 0.0 270.55 -6.187736513655 -6.187736513655 -6.181254255145 -6.178296850991 0.0000 0.0000 0.0002 0.1616
582 0.000014012348452 0.0 280.41 -6.187976318390 -6.187976318390 -6.181259607134 -6.178295382008 0.0000 0.0000 0.0002 0.1621
583 0.000014490233451 0.0 290.57 -6.188223852956 -6.188223852956 -6.181265823114 -6.178294565448 0.0000 0.0000 0.0002 0.1625
584 0.000015020517410 0.0 301.01 -6.188478811275 -6.188478811275 -6.181272685752 -6.178294107809 0.0000 0.0000 0.0002 0.1630
585 0.000015601165118 0.0 311.73 -6.188740841439 -6.188740841439 -6.181280031727 -6.178293840082 0.0000 0.0000 0.0002 0.1635
586 0.000016168204705 0.0 322.72 -6.189009556340 -6.189009556340 -6.181287718415 -6.178293675938 0.0000 0.0000 0.0002 0.1640
587 0.000016715902401 0.0 333.96 -6.189284515178 -6.189284515178 -6.181295692545 -6.178293560306 0.0000 0.0000 0.0002 0.1645
588 0.000017300618294 0.0 345.43 -6.189565245666 -6.189565245666 -6.181304005974 -6.178293481409 0.0000 0.0000 0.0002 0.1650
589 0.000017930178442 0.0 357.10 -6.189851228657 -6.189851228657 -6.181312696513 -6.178293462303 0.0000 0.0000 0.0002 0.1654
590 0.000018549765362 0.0 368.95 -6.190141905274 -6.190141905274 -6.181321802377 -6.178293589462 0.0000 0.0000 0.0002 0.1659
591 0.000019142044088 0.0 380.94 -6.190436661055 -6.190436661055 -6.181331482651 -6.178294033248 0.0000 0.0000 0.0002 0.1664
592 0.000019750948312 0.0 393.02 -6.190734828497 -6.190734828497 -6.181342086248 -6.178295093287 0.0000 0.0000 0.0002 0.1669
593 0.000020391585301 0.0 405.15 -6.191035661283 -6.191035661283 -6.181354071009 -6.178297207901 0.0000 0.0000 0.0002 0.1674
594 0.000021022133472 0.0 417.27 -6.191338325820 -6.191338325820 -6.181367974719 -6.178300953429 0.0000 0.0000 0.0002 0.1679
595 0.000021624519721 0.0 429.29 -6.191641904987 -6.191641904987 -6.181384457814 -6.178307006479 0.0000 0.0000 0.0002 0.1684
596 0.000022229430471 0.0 441.14 -6.191945405266 -6.191945405266 -6.181404228737 -6.178316044479 0.0000 0.0000 0.0002 0.1689
597 0.000022840931957 0.0 452.76 -6.192247718965 -6.192247718965 -6.181427749297 -6.178328526462 0.0000 0.0000 0.0002 0.1693
598 0.000023412486358 0.0 464.08 -6.192547701284 -6.192547701284 -6.181455039022 -6.178344521196 0.0000 0.0000 0.0002 0.1698
599 0.000023926843808 0.0 475.07 -6.192844116224 -6.192844116224 -6.181485422597 -6.178363374277 0.0000 0.0000 0.0002 0.1703
* Physical Quantities at step: 600
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.19313573891 Hartree a.u.
kinetic energy = 3.64591 Hartree a.u.
electrostatic energy = -7.37037 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.72847 Hartree a.u.
n-l pseudopotential energy = 0.80935 Hartree a.u.
exchange-correlation energy = -2.54956 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-12.94 -8.48 -7.51 -7.50
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.001344
ATOMIC_POSITIONS
Si 0.94485589685716E+01 0.94485587630581E+01 0.95115192765613E+01
H 0.11211996600596E+02 0.11211999200026E+02 0.10825669154763E+02
H 0.94449671307520E+01 0.94449690447926E+01 0.67859523092170E+01
H 0.70403452388500E+01 0.10092032284928E+02 0.10814480386082E+02
H 0.10092037019041E+02 0.70403461425464E+01 0.10814482842269E+02
ATOMIC_VELOCITIES
Si 0.20073137679821E-05 0.20064250855212E-05 0.18708378132754E-03
H 0.11124465981810E-02 0.11124538729690E-02 -0.11298838014578E-02
H 0.37981975595236E-05 0.37974984845590E-05 -0.15213685532076E-03
H -0.15897919671033E-02 0.40853812247110E-03 -0.11402518428855E-02
H 0.40854151981601E-03 -0.15897732359507E-02 -0.11402545079772E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 9.73E+01 6.8839E-04
2 5.83E+02 6.9442E-02
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
600 0.000024436977393 0.0 485.75 -6.193135738907 -6.193135738907 -6.181517440319 -6.178383576978 0.0000 0.0000 0.0002 0.1708
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.03s CPU 0.03s WALL ( 6 calls)
601 0.000024986135670 0.0 496.14 -6.193421336995 -6.193421336995 -6.181548650727 -6.178402647960 0.0000 0.0000 0.0002 0.1713
602 0.000025532659879 0.0 506.34 -6.193699729579 -6.193699729579 -6.181575733396 -6.178417310241 0.0000 0.0000 0.0002 0.1718
603 0.000026019610971 0.0 516.47 -6.193969859501 -6.193969859501 -6.181595001223 -6.178423933065 0.0000 0.0000 0.0002 0.1723
604 0.000026477277569 0.0 526.62 -6.194230784860 -6.194230784860 -6.181603078321 -6.178419107002 0.0000 0.0000 0.0002 0.1728
605 0.000026982751363 0.0 536.87 -6.194481751216 -6.194481751216 -6.181597603129 -6.178400387842 0.0000 0.0000 0.0002 0.1733
606 0.000027547033656 0.0 547.25 -6.194722213391 -6.194722213391 -6.181577711337 -6.178366893312 0.0000 0.0000 0.0002 0.1738
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645 0.000031074981650 0.0 680.15 -6.198357279588 -6.198357279588 -6.181805599116 -6.177901741491 0.0000 0.0000 0.0002 0.1958
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648 0.000030561475408 0.0 674.35 -6.198210181000 -6.198210181000 -6.181728268245 -6.177763832595 0.0000 0.0000 0.0002 0.1977
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650 0.000030283431772 0.0 670.54 -6.198073065636 -6.198073065636 -6.181640967608 -6.177635844959 0.0000 0.0000 0.0002 0.1990
651 0.000030080506577 0.0 668.31 -6.197995172261 -6.197995172261 -6.181598924247 -6.177573461746 0.0000 0.0000 0.0002 0.1997
652 0.000029813110872 0.0 665.72 -6.197912327955 -6.197912327955 -6.181562652866 -6.177516887889 0.0000 0.0000 0.0002 0.2003
653 0.000029570487235 0.0 662.74 -6.197825542270 -6.197825542270 -6.181534426908 -6.177468320598 0.0000 0.0000 0.0002 0.2010
654 0.000029357613191 0.0 659.35 -6.197735822683 -6.197735822683 -6.181515225567 -6.177428748176 0.0000 0.0000 0.0002 0.2016
655 0.000029070227703 0.0 655.61 -6.197644121645 -6.197644121645 -6.181504852359 -6.177398092159 0.0000 0.0000 0.0002 0.2023
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658 0.000028029224791 0.0 642.88 -6.197365521894 -6.197365521894 -6.181516471327 -6.177349238242 0.0000 0.0000 0.0002 0.2043
659 0.000027729313010 0.0 638.38 -6.197273837429 -6.197273837429 -6.181530076628 -6.177342732125 0.0000 0.0000 0.0002 0.2049
660 0.000027332251409 0.0 633.87 -6.197183688614 -6.197183688614 -6.181546303080 -6.177338999286 0.0000 0.0000 0.0002 0.2056
661 0.000026930106127 0.0 629.39 -6.197095516690 -6.197095516690 -6.181564305752 -6.177337104858 0.0000 0.0000 0.0002 0.2063
662 0.000026622306943 0.0 624.97 -6.197009690800 -6.197009690800 -6.181583496318 -6.177336361929 0.0000 0.0000 0.0002 0.2070
663 0.000026339884426 0.0 620.65 -6.196926511545 -6.196926511545 -6.181603331037 -6.177336295497 0.0000 0.0000 0.0002 0.2077
664 0.000025986889573 0.0 616.45 -6.196846231061 -6.196846231061 -6.181623414284 -6.177336604712 0.0000 0.0000 0.0002 0.2083
665 0.000025627391092 0.0 612.37 -6.196769058514 -6.196769058514 -6.181643633023 -6.177337110636 0.0000 0.0000 0.0002 0.2090
666 0.000025367078526 0.0 608.43 -6.196695176086 -6.196695176086 -6.181664003153 -6.177337721282 0.0000 0.0000 0.0002 0.2097
667 0.000025145719979 0.0 604.63 -6.196624713482 -6.196624713482 -6.181684402217 -6.177338371894 0.0000 0.0000 0.0002 0.2104
668 0.000024837121056 0.0 600.98 -6.196557774712 -6.196557774712 -6.181704676995 -6.177339032495 0.0000 0.0000 0.0002 0.2111
669 0.000024487001250 0.0 597.49 -6.196494451305 -6.196494451305 -6.181724890470 -6.177339717143 0.0000 0.0000 0.0002 0.2118
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671 0.000024111102461 0.0 590.91 -6.196378780718 -6.196378780718 -6.181765782070 -6.177341345840 0.0000 0.0000 0.0002 0.2132
672 0.000023907967231 0.0 587.82 -6.196326368393 -6.196326368393 -6.181786524130 -6.177342525392 0.0000 0.0000 0.0002 0.2139
673 0.000023601426978 0.0 584.83 -6.196277459954 -6.196277459954 -6.181807709364 -6.177344283999 0.0000 0.0000 0.0002 0.2146
674 0.000023343236098 0.0 581.92 -6.196231877841 -6.196231877841 -6.181829869429 -6.177347000098 0.0000 0.0000 0.0002 0.2153
675 0.000023205555751 0.0 579.02 -6.196189380211 -6.196189380211 -6.181853567555 -6.177351164676 0.0000 0.0000 0.0002 0.2161
676 0.000023065317068 0.0 576.09 -6.196149645559 -6.196149645559 -6.181879220915 -6.177357319374 0.0000 0.0000 0.0002 0.2168
677 0.000022832414276 0.0 573.10 -6.196112271172 -6.196112271172 -6.181907222380 -6.177365950108 0.0000 0.0000 0.0002 0.2175
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679 0.000022412937967 0.0 566.73 -6.196042730909 -6.196042730909 -6.181971363344 -6.177391429008 0.0000 0.0000 0.0002 0.2189
680 0.000022227686140 0.0 563.31 -6.196009472934 -6.196009472934 -6.182006664422 -6.177407450309 0.0000 0.0000 0.0002 0.2197
681 0.000021972490410 0.0 559.76 -6.195976469593 -6.195976469593 -6.182042367574 -6.177424002738 0.0000 0.0000 0.0002 0.2204
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683 0.000021566948386 0.0 552.58 -6.195908979600 -6.195908979600 -6.182106001490 -6.177449424333 0.0000 0.0000 0.0002 0.2218
684 0.000021418424439 0.0 549.15 -6.195873534847 -6.195873534847 -6.182128274443 -6.177452634510 0.0000 0.0000 0.0002 0.2226
685 0.000021202562766 0.0 545.98 -6.195836428207 -6.195836428207 -6.182140456605 -6.177445880079 0.0000 0.0000 0.0002 0.2233
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687 0.000020910095430 0.0 540.75 -6.195756473304 -6.195756473304 -6.182129209559 -6.177396756969 0.0000 0.0000 0.0002 0.2248
688 0.000020882944226 0.0 538.72 -6.195713549175 -6.195713549175 -6.182106415747 -6.177354949681 0.0000 0.0000 0.0002 0.2255
689 0.000020799074151 0.0 537.02 -6.195668824858 -6.195668824858 -6.182074817592 -6.177304407794 0.0000 0.0000 0.0002 0.2263
690 0.000020687094576 0.0 535.55 -6.195622578132 -6.195622578132 -6.182037873724 -6.177248552071 0.0000 0.0000 0.0002 0.2270
691 0.000020652569471 0.0 534.19 -6.195575189213 -6.195575189213 -6.181999537443 -6.177191224848 0.0000 0.0000 0.0002 0.2278
692 0.000020666573951 0.0 532.82 -6.195527108457 -6.195527108457 -6.181963427731 -6.177136072780 0.0000 0.0000 0.0003 0.2285
693 0.000020608499959 0.0 531.36 -6.195478821076 -6.195478821076 -6.181932369702 -6.177086043902 0.0000 0.0000 0.0003 0.2293
694 0.000020482048904 0.0 529.75 -6.195430824639 -6.195430824639 -6.181908326895 -6.177043103001 0.0000 0.0000 0.0003 0.2300
695 0.000020399197837 0.0 527.96 -6.195383620057 -6.195383620057 -6.181892338802 -6.177008184161 0.0000 0.0000 0.0003 0.2308
696 0.000020368040141 0.0 526.00 -6.195337647603 -6.195337647603 -6.181884389202 -6.176981270065 0.0000 0.0000 0.0003 0.2316
697 0.000020280181408 0.0 523.91 -6.195293292136 -6.195293292136 -6.181883657969 -6.176961655234 0.0000 0.0000 0.0003 0.2323
698 0.000020116827538 0.0 521.73 -6.195250875505 -6.195250875505 -6.181889009053 -6.176948227241 0.0000 0.0000 0.0003 0.2331
699 0.000019985871096 0.0 519.50 -6.195210630699 -6.195210630699 -6.181899259583 -6.176939698604 0.0000 0.0000 0.0003 0.2338
* Physical Quantities at step: 700
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.19517272797 Hartree a.u.
kinetic energy = 3.51334 Hartree a.u.
electrostatic energy = -7.29260 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.69228 Hartree a.u.
n-l pseudopotential energy = 0.77591 Hartree a.u.
exchange-correlation energy = -2.49954 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-12.67 -7.79 -7.77 -7.58
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.005383
ATOMIC_POSITIONS
Si 0.94488236648953E+01 0.94488233380546E+01 0.96022807810289E+01
H 0.11479670127672E+02 0.11479674258902E+02 0.10347712305746E+02
H 0.94498034951507E+01 0.94498038658934E+01 0.68444849385772E+01
H 0.66623771417444E+01 0.10187313956798E+02 0.10338606695758E+02
H 0.10187318886591E+02 0.66623809074582E+01 0.10338608345067E+02
ATOMIC_VELOCITIES
Si -0.18556618869292E-05 -0.18549827887626E-05 0.38904299075687E-03
H 0.34582915691139E-04 0.34591879889412E-04 -0.18368019763576E-02
H 0.26503712448611E-04 0.26496733689096E-04 0.43366746744156E-03
H -0.57076475715179E-05 -0.13049466421333E-04 -0.18344704866796E-02
H -0.13041239989575E-04 -0.57182254878385E-05 -0.18344724931973E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2.30E+02 6.4462E-03
2 5.89E+02 6.1995E-01
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
700 0.000019925392203 0.0 517.28 -6.195172727968 -6.195172727968 -6.181913203543 -6.176934826994 0.0000 0.0000 0.0003 0.2346
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.03s CPU 0.04s WALL ( 7 calls)
701 0.000019843070285 0.0 515.08 -6.195137261168 -6.195137261168 -6.181929659932 -6.176932524009 0.0000 0.0000 0.0003 0.2354
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703 0.000019595860968 0.0 510.90 -6.195073652966 -6.195073652966 -6.181966804758 -6.176932331035 0.0000 0.0000 0.0003 0.2369
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706 0.000019413254147 0.0 505.26 -6.194995257211 -6.194995257211 -6.182026498602 -6.176936044799 0.0000 0.0000 0.0003 0.2392
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709 0.000019313691496 0.0 500.30 -6.194933501693 -6.194933501693 -6.182086844844 -6.176940529659 0.0000 0.0000 0.0003 0.2416
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771 0.000005273223227 0.0 146.31 -6.187653565761 -6.187653565761 -6.182741973909 -6.176724680169 0.0000 0.0000 0.0003 0.2923
772 0.000004856676539 0.0 137.32 -6.187477421902 -6.187477421902 -6.182753682688 -6.176731282354 0.0000 0.0000 0.0003 0.2932
773 0.000004448771996 0.0 128.53 -6.187302339227 -6.187302339227 -6.182758862664 -6.176731702204 0.0000 0.0000 0.0003 0.2940
774 0.000004104291759 0.0 120.04 -6.187128468659 -6.187128468659 -6.182755821897 -6.176724182458 0.0000 0.0000 0.0003 0.2948
775 0.000003800739101 0.0 111.95 -6.186956049911 -6.186956049911 -6.182743516626 -6.176707687561 0.0000 0.0000 0.0003 0.2956
776 0.000003490828361 0.0 104.30 -6.186785391299 -6.186785391299 -6.182721847792 -6.176682148662 0.0000 0.0000 0.0003 0.2964
777 0.000003193269574 0.0 97.12 -6.186616869950 -6.186616869950 -6.182691842078 -6.176648555339 0.0000 0.0000 0.0003 0.2972
778 0.000002956075203 0.0 90.36 -6.186450956232 -6.186450956232 -6.182655525706 -6.176608867694 0.0000 0.0000 0.0003 0.2980
779 0.000002768274846 0.0 83.99 -6.186288167190 -6.186288167190 -6.182615496241 -6.176565677693 0.0000 0.0000 0.0003 0.2988
780 0.000002574114996 0.0 77.94 -6.186129077201 -6.186129077201 -6.182574552522 -6.176521825635 0.0000 0.0000 0.0003 0.2997
781 0.000002360200866 0.0 72.13 -6.185974298546 -6.185974298546 -6.182535358702 -6.176479977324 0.0000 0.0000 0.0003 0.3005
782 0.000002163113529 0.0 66.52 -6.185824468874 -6.185824468874 -6.182500116552 -6.176442288571 0.0000 0.0000 0.0003 0.3013
783 0.000001991486180 0.0 61.07 -6.185680219858 -6.185680219858 -6.182470276684 -6.176410193674 0.0000 0.0000 0.0003 0.3021
784 0.000001811773718 0.0 55.77 -6.185542166660 -6.185542166660 -6.182446488373 -6.176384368550 0.0000 0.0000 0.0003 0.3029
785 0.000001616301348 0.0 50.64 -6.185410892333 -6.185410892333 -6.182428749199 -6.176364811461 0.0000 0.0000 0.0003 0.3037
786 0.000001433164819 0.0 45.70 -6.185286928869 -6.185286928869 -6.182416572578 -6.176351000037 0.0000 0.0000 0.0003 0.3045
787 0.000001272296194 0.0 40.99 -6.185170764473 -6.185170764473 -6.182409143137 -6.176342100146 0.0000 0.0000 0.0003 0.3052
788 0.000001116659858 0.0 36.55 -6.185062808502 -6.185062808502 -6.182405462189 -6.176337119914 0.0000 0.0000 0.0003 0.3060
789 0.000000962203069 0.0 32.41 -6.184963409044 -6.184963409044 -6.182404555088 -6.176335077116 0.0000 0.0000 0.0003 0.3068
790 0.000000826947802 0.0 28.61 -6.184872858893 -6.184872858893 -6.182405582431 -6.176335101481 0.0000 0.0000 0.0003 0.3076
791 0.000000720093004 0.0 25.17 -6.184791381786 -6.184791381786 -6.182407844699 -6.176336470504 0.0000 0.0000 0.0003 0.3084
792 0.000000633612530 0.0 22.10 -6.184719142029 -6.184719142029 -6.182410795118 -6.176338630941 0.0000 0.0000 0.0003 0.3092
793 0.000000563369449 0.0 19.43 -6.184656250085 -6.184656250085 -6.182414054014 -6.176341192296 0.0000 0.0000 0.0003 0.3100
794 0.000000516438896 0.0 17.16 -6.184602780401 -6.184602780401 -6.182417402929 -6.176343913866 0.0000 0.0000 0.0003 0.3107
795 0.000000494793727 0.0 15.28 -6.184558754430 -6.184558754430 -6.182420725564 -6.176346662197 0.0000 0.0000 0.0003 0.3115
796 0.000000495286106 0.0 13.81 -6.184524161110 -6.184524161110 -6.182423994094 -6.176349397531 0.0000 0.0000 0.0003 0.3123
797 0.000000518722070 0.0 12.73 -6.184498971029 -6.184498971029 -6.182427231853 -6.176352127494 0.0000 0.0000 0.0003 0.3130
798 0.000000565590449 0.0 12.04 -6.184483108752 -6.184483108752 -6.182430444654 -6.176354842739 0.0000 0.0000 0.0003 0.3138
799 0.000000631874340 0.0 11.75 -6.184476486900 -6.184476486900 -6.182433647666 -6.176357548065 0.0000 0.0000 0.0003 0.3146
* Physical Quantities at step: 800
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.18447898805 Hartree a.u.
kinetic energy = 3.66238 Hartree a.u.
electrostatic energy = -7.37773 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.73164 Hartree a.u.
n-l pseudopotential energy = 0.81613 Hartree a.u.
exchange-correlation energy = -2.55363 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-13.00 -8.22 -8.22 -7.01
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.018869
ATOMIC_POSITIONS
Si 0.94479851591772E+01 0.94479850631349E+01 0.97084550158633E+01
H 0.11392633974504E+02 0.11392639136063E+02 0.10020689933078E+02
H 0.94590554255644E+01 0.94590528388829E+01 0.68988604066533E+01
H 0.67980712563202E+01 0.10149807196454E+02 0.10010633123722E+02
H 0.10149813122495E+02 0.67980707581641E+01 0.10010634488415E+02
ATOMIC_VELOCITIES
Si -0.95962315871390E-06 -0.95979015346526E-06 0.27092755698677E-03
H 0.14675157253952E-03 0.14675919540547E-03 0.44016134375102E-04
H 0.32252644345809E-04 0.32242205405819E-04 0.13666433604467E-03
H -0.22566986409428E-03 0.62490014342831E-04 0.41862230752421E-04
H 0.62495595491985E-04 -0.22565911691086E-03 0.41858335821654E-04
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 3.52E+00 1.4997E-02
2 1.39E+01 1.1380E+00
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
800 0.000000716913978 0.0 11.83 -6.184478988055 -6.184478988055 -6.182436855420 -6.176360244597 0.0000 0.0000 0.0003 0.3153
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.03s CPU 0.05s WALL ( 8 calls)
801 0.000000826179900 0.0 12.30 -6.184490463262 -6.184490463262 -6.182440084055 -6.176362929297 0.0000 0.0000 0.0003 0.3161
802 0.000000962101022 0.0 13.13 -6.184510740143 -6.184510740143 -6.182443348004 -6.176365600857 0.0000 0.0000 0.0003 0.3168
803 0.000001118047197 0.0 14.32 -6.184539623350 -6.184539623350 -6.182446653373 -6.176368259114 0.0000 0.0000 0.0003 0.3176
804 0.000001288347450 0.0 15.86 -6.184576904372 -6.184576904372 -6.182450016265 -6.176370913396 0.0000 0.0000 0.0002 0.3183
805 0.000001476098340 0.0 17.74 -6.184622330921 -6.184622330921 -6.182453439718 -6.176373551715 0.0000 0.0000 0.0002 0.3191
806 0.000001685435644 0.0 19.95 -6.184675637622 -6.184675637622 -6.182456955961 -6.176376190859 0.0000 0.0000 0.0002 0.3198
807 0.000001913049184 0.0 22.45 -6.184736522239 -6.184736522239 -6.182460621190 -6.176378879808 0.0000 0.0000 0.0002 0.3206
808 0.000002153065769 0.0 25.22 -6.184804652215 -6.184804652215 -6.182464547765 -6.176381727219 0.0000 0.0000 0.0002 0.3213
809 0.000002407893488 0.0 28.24 -6.184879647652 -6.184879647652 -6.182468912752 -6.176384899340 0.0000 0.0000 0.0002 0.3221
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884 0.000020795628019 0.0 276.52 -6.191594790443 -6.191594790443 -6.182497876841 -6.175994879079 0.0000 0.0000 0.0002 0.3731
885 0.000020934106390 0.0 279.35 -6.191665857014 -6.191665857014 -6.182496687398 -6.175984946850 0.0000 0.0000 0.0002 0.3738
886 0.000021111381718 0.0 282.21 -6.191739208579 -6.191739208579 -6.182499435215 -6.175978827504 0.0000 0.0000 0.0002 0.3744
887 0.000021250220435 0.0 285.12 -6.191815073741 -6.191815073741 -6.182505377259 -6.175975853639 0.0000 0.0000 0.0002 0.3751
888 0.000021347135292 0.0 288.10 -6.191893655383 -6.191893655383 -6.182513794704 -6.175975307629 0.0000 0.0000 0.0002 0.3757
889 0.000021492329736 0.0 291.18 -6.191975137045 -6.191975137045 -6.182524098930 -6.175976507782 0.0000 0.0000 0.0002 0.3764
890 0.000021698033923 0.0 294.36 -6.192059663542 -6.192059663542 -6.182535692629 -6.175978841175 0.0000 0.0000 0.0002 0.3770
891 0.000021858409228 0.0 297.66 -6.192147371244 -6.192147371244 -6.182547988760 -6.175981822694 0.0000 0.0000 0.0002 0.3777
892 0.000021938762187 0.0 301.10 -6.192238349597 -6.192238349597 -6.182560568257 -6.175985063621 0.0000 0.0000 0.0002 0.3783
893 0.000022054934356 0.0 304.68 -6.192332670437 -6.192332670437 -6.182573334158 -6.175988346590 0.0000 0.0000 0.0002 0.3790
894 0.000022278414154 0.0 308.38 -6.192430407523 -6.192430407523 -6.182586322187 -6.175991631213 0.0000 0.0000 0.0002 0.3796
895 0.000022514829533 0.0 312.23 -6.192531600810 -6.192531600810 -6.182599430541 -6.175994905310 0.0000 0.0000 0.0002 0.3803
896 0.000022677237033 0.0 316.22 -6.192636303365 -6.192636303365 -6.182612589338 -6.175998181010 0.0000 0.0000 0.0002 0.3809
897 0.000022834380216 0.0 320.36 -6.192744533939 -6.192744533939 -6.182625860553 -6.176001446520 0.0000 0.0000 0.0002 0.3816
898 0.000023066183389 0.0 324.64 -6.192856326712 -6.192856326712 -6.182639341157 -6.176004713877 0.0000 0.0000 0.0002 0.3822
899 0.000023310186906 0.0 329.06 -6.192971700154 -6.192971700154 -6.182652981262 -6.176007990593 0.0000 0.0000 0.0002 0.3829
* Physical Quantities at step: 900
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.19309062747 Hartree a.u.
kinetic energy = 3.50268 Hartree a.u.
electrostatic energy = -7.28578 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.68866 Hartree a.u.
n-l pseudopotential energy = 0.77357 Hartree a.u.
exchange-correlation energy = -2.49490 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-12.65 -7.87 -7.86 -7.34
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.047832
ATOMIC_POSITIONS
Si 0.94479990647453E+01 0.94479988302496E+01 0.97632249614903E+01
H 0.11496676646920E+02 0.11496682630786E+02 0.10364585284850E+02
H 0.94665379651194E+01 0.94665331691390E+01 0.69509927583585E+01
H 0.66375484310872E+01 0.10194862394391E+02 0.10348460850167E+02
H 0.10194868090063E+02 0.66375523086415E+01 0.10348462280224E+02
ATOMIC_VELOCITIES
Si -0.10986196649632E-05 -0.10984956663740E-05 0.12375305383810E-03
H -0.17359040103748E-03 -0.17359278507129E-03 0.19306004697880E-02
H 0.14086191400253E-04 0.14079784515508E-04 0.21512513781297E-03
H 0.22430887506142E-03 -0.46536280037257E-04 0.18798094400246E-02
H -0.46538519712092E-04 0.22430619930777E-03 0.18798199588291E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.53E+02 9.1948E-03
2 3.79E+02 8.0764E-01
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
900 0.000023494648641 0.0 333.63 -6.193090627474 -6.193090627474 -6.182666688189 -6.176011250550 0.0000 0.0000 0.0002 0.3835
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.04s CPU 0.05s WALL ( 9 calls)
901 0.000023690758654 0.0 338.34 -6.193213116849 -6.193213116849 -6.182680557665 -6.176014513064 0.0000 0.0000 0.0002 0.3842
902 0.000023979720990 0.0 343.19 -6.193339143642 -6.193339143642 -6.182694672729 -6.176017774802 0.0000 0.0000 0.0002 0.3848
903 0.000024288404291 0.0 348.18 -6.193468676036 -6.193468676036 -6.182708965107 -6.176021035451 0.0000 0.0000 0.0002 0.3855
904 0.000024515796746 0.0 353.31 -6.193601664796 -6.193601664796 -6.182723333302 -6.176024289265 0.0000 0.0000 0.0002 0.3862
905 0.000024719340579 0.0 358.58 -6.193738060378 -6.193738060378 -6.182737844853 -6.176027541063 0.0000 0.0000 0.0002 0.3868
906 0.000025007755536 0.0 363.98 -6.193877807192 -6.193877807192 -6.182752621655 -6.176030798853 0.0000 0.0000 0.0002 0.3875
907 0.000025342967174 0.0 369.51 -6.194020826608 -6.194020826608 -6.182767626987 -6.176034058887 0.0000 0.0000 0.0002 0.3881
908 0.000025625945950 0.0 375.16 -6.194167018149 -6.194167018149 -6.182782752783 -6.176037307006 0.0000 0.0000 0.0002 0.3888
909 0.000025890374642 0.0 380.94 -6.194316301851 -6.194316301851 -6.182798054204 -6.176040559586 0.0000 0.0000 0.0002 0.3894
910 0.000026227132816 0.0 386.83 -6.194468565694 -6.194468565694 -6.182813621037 -6.176043810567 0.0000 0.0000 0.0002 0.3901
911 0.000026593448487 0.0 392.84 -6.194623694690 -6.194623694690 -6.182829415996 -6.176047060570 0.0000 0.0000 0.0002 0.3907
912 0.000026884662652 0.0 398.95 -6.194781559733 -6.194781559733 -6.182845337215 -6.176050307536 0.0000 0.0000 0.0002 0.3914
913 0.000027141588173 0.0 405.16 -6.194942027034 -6.194942027034 -6.182861433099 -6.176053554281 0.0000 0.0000 0.0002 0.3921
914 0.000027492131551 0.0 411.47 -6.195104957728 -6.195104957728 -6.182877843229 -6.176056807919 0.0000 0.0000 0.0002 0.3927
915 0.000027918149332 0.0 417.86 -6.195270191294 -6.195270191294 -6.182894567552 -6.176060082246 0.0000 0.0000 0.0002 0.3934
916 0.000028278029440 0.0 424.31 -6.195437546982 -6.195437546982 -6.182911519964 -6.176063428802 0.0000 0.0000 0.0002 0.3940
917 0.000028555245238 0.0 430.80 -6.195606834796 -6.195606834796 -6.182928796824 -6.176066957019 0.0000 0.0000 0.0002 0.3947
918 0.000028885451012 0.0 437.30 -6.195777848317 -6.195777848317 -6.182946694099 -6.176070824586 0.0000 0.0000 0.0002 0.3954
919 0.000029309467414 0.0 443.78 -6.195950318872 -6.195950318872 -6.182965405546 -6.176075182811 0.0000 0.0000 0.0002 0.3960
920 0.000029705729408 0.0 450.20 -6.196124009558 -6.196124009558 -6.182985024007 -6.176080245448 0.0000 0.0000 0.0002 0.3967
921 0.000030017797097 0.0 456.53 -6.196298617744 -6.196298617744 -6.183005626580 -6.176086146354 0.0000 0.0000 0.0002 0.3974
922 0.000030347724229 0.0 462.74 -6.196473836585 -6.196473836585 -6.183027367899 -6.176092939473 0.0000 0.0000 0.0002 0.3980
923 0.000030750386835 0.0 468.80 -6.196649372726 -6.196649372726 -6.183050227724 -6.176100551997 0.0000 0.0000 0.0002 0.3987
924 0.000031134537532 0.0 474.71 -6.196824898339 -6.196824898339 -6.183073800814 -6.176108672786 0.0000 0.0000 0.0002 0.3994
925 0.000031450836170 0.0 480.47 -6.197000064861 -6.197000064861 -6.183097452575 -6.176116719517 0.0000 0.0000 0.0002 0.4001
926 0.000031793613292 0.0 486.09 -6.197174555205 -6.197174555205 -6.183120467691 -6.176123885158 0.0000 0.0000 0.0002 0.4007
927 0.000032217852706 0.0 491.60 -6.197348068510 -6.197348068510 -6.183141901508 -6.176129171919 0.0000 0.0000 0.0002 0.4014
928 0.000032621834980 0.0 497.07 -6.197520282992 -6.197520282992 -6.183160534289 -6.176131462329 0.0000 0.0000 0.0002 0.4021
929 0.000032932713125 0.0 502.53 -6.197690896748 -6.197690896748 -6.183175253407 -6.176129715500 0.0000 0.0000 0.0002 0.4028
930 0.000033257483546 0.0 508.04 -6.197859648083 -6.197859648083 -6.183185399108 -6.176123161983 0.0000 0.0000 0.0002 0.4035
931 0.000033702391756 0.0 513.62 -6.198026291626 -6.198026291626 -6.183190721286 -6.176111441463 0.0000 0.0000 0.0002 0.4041
932 0.000034179658743 0.0 519.29 -6.198190588845 -6.198190588845 -6.183191283716 -6.176094700608 0.0000 0.0000 0.0002 0.4048
933 0.000034561292025 0.0 525.06 -6.198352350567 -6.198352350567 -6.183187677057 -6.176073652758 0.0000 0.0000 0.0002 0.4055
934 0.000034903013734 0.0 530.90 -6.198511394829 -6.198511394829 -6.183181123849 -6.176049459723 0.0000 0.0000 0.0002 0.4062
935 0.000035331539382 0.0 536.77 -6.198667555859 -6.198667555859 -6.183173220916 -6.176023587670 0.0000 0.0000 0.0002 0.4069
936 0.000035801980812 0.0 542.61 -6.198820711777 -6.198820711777 -6.183165525175 -6.175997635911 0.0000 0.0000 0.0002 0.4076
937 0.000036172056677 0.0 548.39 -6.198970750987 -6.198970750987 -6.183159389959 -6.175973099098 0.0000 0.0000 0.0002 0.4083
938 0.000036458977418 0.0 554.05 -6.199117559996 -6.199117559996 -6.183156041595 -6.175951186928 0.0000 0.0000 0.0002 0.4090
939 0.000036805350609 0.0 559.55 -6.199261054572 -6.199261054572 -6.183156474823 -6.175932753624 0.0000 0.0000 0.0002 0.4097
940 0.000037221201654 0.0 564.87 -6.199401138892 -6.199401138892 -6.183161124245 -6.175918227058 0.0000 0.0000 0.0002 0.4104
941 0.000037573544253 0.0 569.99 -6.199537731029 -6.199537731029 -6.183169911300 -6.175907665665 0.0000 0.0000 0.0002 0.4111
942 0.000037821565738 0.0 574.91 -6.199670737239 -6.199670737239 -6.183182530015 -6.175900808660 0.0000 0.0000 0.0002 0.4118
943 0.000038063888518 0.0 579.62 -6.199800074580 -6.199800074580 -6.183198614846 -6.175897196498 0.0000 0.0000 0.0002 0.4125
944 0.000038346467393 0.0 584.12 -6.199925620583 -6.199925620583 -6.183217599487 -6.175896221663 0.0000 0.0000 0.0002 0.4132
945 0.000038606326667 0.0 588.43 -6.200047271323 -6.200047271323 -6.183238805116 -6.175897273003 0.0000 0.0000 0.0002 0.4139
946 0.000038821229594 0.0 592.54 -6.200164901589 -6.200164901589 -6.183261614014 -6.175899759641 0.0000 0.0000 0.0002 0.4146
947 0.000039049330232 0.0 596.46 -6.200278375370 -6.200278375370 -6.183285560308 -6.175903162179 0.0000 0.0000 0.0002 0.4154
948 0.000039297920187 0.0 600.18 -6.200387547573 -6.200387547573 -6.183310220827 -6.175907054899 0.0000 0.0000 0.0002 0.4161
949 0.000039502456270 0.0 603.71 -6.200492265767 -6.200492265767 -6.183335211015 -6.175911122662 0.0000 0.0000 0.0002 0.4168
950 0.000039655786284 0.0 607.04 -6.200592366742 -6.200592366742 -6.183360368878 -6.175915215699 0.0000 0.0000 0.0002 0.4175
951 0.000039826740873 0.0 610.15 -6.200687696342 -6.200687696342 -6.183385740376 -6.175919316564 0.0000 0.0000 0.0002 0.4183
952 0.000040030788685 0.0 613.06 -6.200778119080 -6.200778119080 -6.183411348062 -6.175923438142 0.0000 0.0000 0.0002 0.4190
953 0.000040200241683 0.0 615.74 -6.200863477303 -6.200863477303 -6.183437103589 -6.175927565872 0.0000 0.0000 0.0002 0.4197
954 0.000040306284982 0.0 618.20 -6.200943625206 -6.200943625206 -6.183462962560 -6.175931690528 0.0000 0.0000 0.0002 0.4205
955 0.000040411462928 0.0 620.43 -6.201018456762 -6.201018456762 -6.183489002718 -6.175935834009 0.0000 0.0000 0.0002 0.4212
956 0.000040560994934 0.0 622.42 -6.201087835259 -6.201087835259 -6.183515246381 -6.175939980507 0.0000 0.0000 0.0002 0.4220
957 0.000040708175442 0.0 624.17 -6.201151657463 -6.201151657463 -6.183541649400 -6.175944139986 0.0000 0.0000 0.0002 0.4227
958 0.000040795961280 0.0 625.67 -6.201209812077 -6.201209812077 -6.183568140857 -6.175948306215 0.0000 0.0000 0.0003 0.4235
959 0.000040842928300 0.0 626.30 -6.201262213457 -6.201262213457 -6.183612343486 -6.175970102536 0.0000 0.0000 0.0003 0.4242
960 0.000040823242244 0.0 622.71 -6.201308774667 -6.201308774667 -6.183767755178 -6.176103143742 0.0000 0.0000 0.0003 0.4250
961 0.000040361049186 0.0 610.04 -6.201349436695 -6.201349436695 -6.184172088189 -6.176485758812 0.0000 0.0000 0.0003 0.4257
962 0.000038941390014 0.0 586.10 -6.201384190232 -6.201384190232 -6.184894779140 -6.177188271985 0.0000 0.0000 0.0003 0.4265
963 0.000036649715526 0.0 553.77 -6.201413069283 -6.201413069283 -6.185876865439 -6.178152001662 0.0000 0.0000 0.0003 0.4272
964 0.000034237837429 0.0 517.92 -6.201436088268 -6.201436088268 -6.187011957639 -6.179270036659 0.0000 0.0000 0.0003 0.4280
965 0.000032202896734 0.0 482.72 -6.201453114076 -6.201453114076 -6.188207217154 -6.180449107837 0.0000 0.0000 0.0003 0.4288
966 0.000030459833247 0.0 451.83 -6.201463720572 -6.201463720572 -6.189356672765 -6.181583251495 0.0000 0.0000 0.0003 0.4295
967 0.000029003807591 0.0 427.86 -6.201467057505 -6.201467057505 -6.190355650115 -6.182567603313 0.0000 0.0000 0.0003 0.4303
968 0.000027981782919 0.0 414.35 -6.201461568384 -6.201461568384 -6.191062451104 -6.183260007599 0.0000 0.0000 0.0003 0.4311
969 0.000027567219428 0.0 418.56 -6.201444917256 -6.201444917256 -6.191250536763 -6.183433239612 0.0000 0.0000 0.0003 0.4319
970 0.000028432256586 0.0 449.53 -6.201414559225 -6.201414559225 -6.190670173935 -6.182836077164 0.0000 0.0000 0.0003 0.4326
971 0.000031402160591 0.0 511.22 -6.201367959626 -6.201367959626 -6.189224759149 -6.181370026719 0.0000 0.0000 0.0003 0.4334
972 0.000036185832538 0.0 596.47 -6.201302338456 -6.201302338456 -6.187110028573 -6.179230095799 0.0000 0.0000 0.0003 0.4342
973 0.000041449682868 0.0 688.53 -6.201214626344 -6.201214626344 -6.184764190176 -6.176855229757 0.0000 0.0000 0.0003 0.4350
974 0.000046101027896 0.0 768.73 -6.201102269597 -6.201102269597 -6.182667182122 -6.174726504598 0.0000 0.0000 0.0003 0.4357
975 0.000049501121129 0.0 823.40 -6.200963909984 -6.200963909984 -6.181168397771 -6.173194596967 0.0000 0.0000 0.0003 0.4365
976 0.000050961697692 0.0 848.80 -6.200799682213 -6.200799682213 -6.180366272747 -6.172359614876 0.0000 0.0000 0.0003 0.4373
977 0.000050431455395 0.0 851.48 -6.200610509460 -6.200610509460 -6.180101680343 -6.172063438245 0.0000 0.0000 0.0003 0.4381
978 0.000049183479227 0.0 843.08 -6.200397453877 -6.200397453877 -6.180087775571 -6.172018583439 0.0000 0.0000 0.0003 0.4389
979 0.000048602056189 0.0 831.80 -6.200161142792 -6.200161142792 -6.180121323560 -6.172020701806 0.0000 0.0000 0.0003 0.4397
980 0.000048534519958 0.0 819.56 -6.199902231142 -6.199902231142 -6.180155894922 -6.172023598432 0.0000 0.0000 0.0003 0.4405
981 0.000047878261622 0.0 806.44 -6.199621587153 -6.199621587153 -6.180190443346 -6.172027374559 0.0000 0.0000 0.0003 0.4413
982 0.000046613565781 0.0 792.48 -6.199320054705 -6.199320054705 -6.180224837307 -6.172031961542 0.0000 0.0000 0.0003 0.4422
983 0.000045692920771 0.0 777.70 -6.198998406519 -6.198998406519 -6.180259642191 -6.172037014896 0.0000 0.0000 0.0003 0.4430
984 0.000045185712411 0.0 762.15 -6.198657642950 -6.198657642950 -6.180294363069 -6.172042011926 0.0000 0.0000 0.0003 0.4438
985 0.000044250687137 0.0 745.97 -6.198298969119 -6.198298969119 -6.180327367516 -6.172046199928 0.0000 0.0000 0.0003 0.4446
986 0.000042820609815 0.0 729.23 -6.197923628402 -6.197923628402 -6.180357598082 -6.172048623295 0.0000 0.0000 0.0003 0.4455
987 0.000041706169210 0.0 712.00 -6.197532827979 -6.197532827979 -6.180384744509 -6.172048192808 0.0000 0.0000 0.0003 0.4463
988 0.000041028898900 0.0 694.37 -6.197127897486 -6.197127897486 -6.180407848145 -6.172043857106 0.0000 0.0000 0.0003 0.4472
989 0.000040028563726 0.0 676.46 -6.196710406396 -6.196710406396 -6.180425331998 -6.172034823995 0.0000 0.0000 0.0003 0.4480
990 0.000038529750693 0.0 658.35 -6.196282003690 -6.196282003690 -6.180436596183 -6.172020689267 0.0000 0.0000 0.0003 0.4488
991 0.000037251432589 0.0 640.08 -6.195844285517 -6.195844285517 -6.180442390531 -6.172001501559 0.0000 0.0000 0.0003 0.4497
992 0.000036440376651 0.0 621.67 -6.195398915230 -6.195398915230 -6.180443492094 -6.171977807523 0.0000 0.0000 0.0003 0.4506
993 0.000035461537709 0.0 603.17 -6.194947814706 -6.194947814706 -6.180440336660 -6.171950692366 0.0000 0.0000 0.0003 0.4514
994 0.000034036412465 0.0 584.61 -6.194492965153 -6.194492965153 -6.180434030351 -6.171921553028 0.0000 0.0000 0.0003 0.4523
995 0.000032719938846 0.0 565.99 -6.194036286572 -6.194036286572 -6.180426639349 -6.171891912256 0.0000 0.0000 0.0003 0.4531
996 0.000031809919535 0.0 547.31 -6.193579678007 -6.193579678007 -6.180419870010 -6.171863189782 0.0000 0.0000 0.0003 0.4540
997 0.000030839263730 0.0 528.62 -6.193125246612 -6.193125246612 -6.180414508341 -6.171836648221 0.0000 0.0000 0.0003 0.4549
998 0.000029504413553 0.0 510.00 -6.192675159617 -6.192675159617 -6.180411179875 -6.171813223287 0.0000 0.0000 0.0003 0.4557
999 0.000028202672817 0.0 491.48 -6.192231442569 -6.192231442569 -6.180410794157 -6.171793431004 0.0000 0.0000 0.0003 0.4566
* Physical Quantities at step: 1000
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.19179601623 Hartree a.u.
kinetic energy = 3.73969 Hartree a.u.
electrostatic energy = -7.42414 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.75619 Hartree a.u.
n-l pseudopotential energy = 0.83375 Hartree a.u.
exchange-correlation energy = -2.58491 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-13.08 -8.11 -8.10 -7.64
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.074118
ATOMIC_POSITIONS
Si 0.94473426389898E+01 0.94473425594159E+01 0.98008187416637E+01
H 0.11271138411288E+02 0.11271143883281E+02 0.10540751666042E+02
H 0.94674013320253E+01 0.94673966920835E+01 0.69918974899285E+01
H 0.69600532157099E+01 0.10111527464680E+02 0.10570936789467E+02
H 0.10111534136384E+02 0.69600534957920E+01 0.10570932444145E+02
ATOMIC_VELOCITIES
Si -0.35508371531989E-05 -0.35503630060885E-05 0.10921300975075E-03
H -0.32928452338460E-03 -0.32929093626233E-03 -0.19107632866136E-02
H -0.22426616498039E-04 -0.22417832835908E-04 0.42523212884685E-03
H 0.59013358132132E-03 -0.15224053887541E-03 -0.19183127653385E-02
H -0.15223799843950E-03 0.59011820037258E-03 -0.19183212568524E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.74E+02 6.3917E-03
2 5.48E+02 4.7449E-01
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1000 0.000027254875326 0.0 473.15 -6.191796016226 -6.191796016226 -6.180413773410 -6.171777373655 0.0000 0.0000 0.0003 0.4575
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.04s CPU 0.06s WALL ( 10 calls)
1001 0.000026348784379 0.0 455.10 -6.191370946477 -6.191370946477 -6.180419678062 -6.171764920663 0.0000 0.0000 0.0003 0.4583
1002 0.000025181021648 0.0 437.46 -6.190958299465 -6.190958299465 -6.180427862838 -6.171755721676 0.0000 0.0000 0.0003 0.4592
1003 0.000024007841352 0.0 420.31 -6.190559951937 -6.190559951937 -6.180438099203 -6.171749278532 0.0000 0.0000 0.0003 0.4601
1004 0.000023112866817 0.0 403.75 -6.190177588319 -6.190177588319 -6.180450092066 -6.171744994839 0.0000 0.0000 0.0003 0.4610
1005 0.000022290480278 0.0 387.88 -6.189812942222 -6.189812942222 -6.180463123535 -6.171742336071 0.0000 0.0000 0.0003 0.4619
1006 0.000021294494266 0.0 372.80 -6.189467735860 -6.189467735860 -6.180476529771 -6.171740857438 0.0000 0.0000 0.0003 0.4627
1007 0.000020316781590 0.0 358.59 -6.189143464498 -6.189143464498 -6.180490157391 -6.171740182380 0.0000 0.0000 0.0003 0.4636
1008 0.000019608546110 0.0 345.30 -6.188841363587 -6.188841363587 -6.180503941553 -6.171739960367 0.0000 0.0000 0.0003 0.4645
1009 0.000019022004768 0.0 333.01 -6.188562671641 -6.188562671641 -6.180517553253 -6.171739972655 0.0000 0.0000 0.0003 0.4654
1010 0.000018321565595 0.0 321.77 -6.188308609525 -6.188308609525 -6.180530695247 -6.171740116915 0.0000 0.0000 0.0003 0.4663
1011 0.000017620629130 0.0 311.62 -6.188080137190 -6.188080137190 -6.180543450513 -6.171740319545 0.0000 0.0000 0.0003 0.4671
1012 0.000017138222053 0.0 302.59 -6.187877948695 -6.187877948695 -6.180556024459 -6.171740522194 0.0000 0.0000 0.0003 0.4680
1013 0.000016790527579 0.0 294.70 -6.187702683275 -6.187702683275 -6.180568359700 -6.171740705233 0.0000 0.0000 0.0003 0.4689
1014 0.000016376169328 0.0 287.98 -6.187554975221 -6.187554975221 -6.180580343086 -6.171740909333 0.0000 0.0000 0.0003 0.4698
1015 0.000015954390444 0.0 282.45 -6.187435211357 -6.187435211357 -6.180592099322 -6.171741151319 0.0000 0.0000 0.0003 0.4707
1016 0.000015719227598 0.0 278.11 -6.187343474391 -6.187343474391 -6.180603829520 -6.171741389320 0.0000 0.0000 0.0003 0.4715
1017 0.000015658560520 0.0 274.94 -6.187279785365 -6.187279785365 -6.180615561726 -6.171741614508 0.0000 0.0000 0.0003 0.4724
1018 0.000015614023859 0.0 272.96 -6.187244138736 -6.187244138736 -6.180627215583 -6.171741855729 0.0000 0.0000 0.0003 0.4733
1019 0.000015567378653 0.0 272.15 -6.187236318944 -6.187236318944 -6.180638843601 -6.171742134643 0.0000 0.0000 0.0003 0.4742
1020 0.000015616625720 0.0 272.48 -6.187255796791 -6.187255796791 -6.180650546132 -6.171742405198 0.0000 0.0000 0.0003 0.4751
1021 0.000015764383822 0.0 273.94 -6.187301978533 -6.187301978533 -6.180662370594 -6.171742664796 0.0000 0.0000 0.0003 0.4759
1022 0.000015938000162 0.0 276.49 -6.187374236276 -6.187374236276 -6.180674317126 -6.171742939833 0.0000 0.0000 0.0003 0.4768
1023 0.000016157588107 0.0 280.10 -6.187471773967 -6.187471773967 -6.180686510027 -6.171743289324 0.0000 0.0000 0.0003 0.4777
1024 0.000016496109507 0.0 284.71 -6.187593494572 -6.187593494572 -6.180699106154 -6.171743753718 0.0000 0.0000 0.0003 0.4786
1025 0.000016926831973 0.0 290.28 -6.187738197634 -6.187738197634 -6.180712232054 -6.171744444903 0.0000 0.0000 0.0003 0.4795
1026 0.000017366006500 0.0 296.75 -6.187904664117 -6.187904664117 -6.180726029577 -6.171745549218 0.0000 0.0000 0.0003 0.4803
1027 0.000017824965104 0.0 304.05 -6.188091575011 -6.188091575011 -6.180740811811 -6.171747331523 0.0000 0.0000 0.0003 0.4812
1028 0.000018365898917 0.0 312.10 -6.188297323757 -6.188297323757 -6.180756894678 -6.171750011467 0.0000 0.0000 0.0003 0.4821
1029 0.000018958533238 0.0 320.83 -6.188520182859 -6.188520182859 -6.180774480911 -6.171753791021 0.0000 0.0000 0.0003 0.4830
1030 0.000019538418247 0.0 330.17 -6.188758451765 -6.188758451765 -6.180793677710 -6.171758813754 0.0000 0.0000 0.0003 0.4839
1031 0.000020137409568 0.0 340.05 -6.189010374145 -6.189010374145 -6.180814517483 -6.171765054985 0.0000 0.0000 0.0003 0.4847
1032 0.000020806898382 0.0 350.38 -6.189274006427 -6.189274006427 -6.180836769028 -6.171772209667 0.0000 0.0000 0.0003 0.4856
1033 0.000021504036360 0.0 361.12 -6.189547285297 -6.189547285297 -6.180859753041 -6.171779621351 0.0000 0.0000 0.0003 0.4865
1034 0.000022190331747 0.0 372.23 -6.189828223508 -6.189828223508 -6.180882462449 -6.171786303354 0.0000 0.0000 0.0003 0.4874
1035 0.000022922005246 0.0 383.66 -6.190114922390 -6.190114922390 -6.180903727780 -6.171791013275 0.0000 0.0000 0.0003 0.4883
1036 0.000023719447976 0.0 395.39 -6.190405369453 -6.190405369453 -6.180922121989 -6.171792288079 0.0000 0.0000 0.0003 0.4891
1037 0.000024480056908 0.0 407.38 -6.190697486249 -6.190697486249 -6.180936079871 -6.171788650537 0.0000 0.0000 0.0003 0.4900
1038 0.000025167048891 0.0 419.61 -6.190989361421 -6.190989361421 -6.180944396885 -6.171778919403 0.0000 0.0000 0.0003 0.4909
1039 0.000025914986368 0.0 432.01 -6.191279278002 -6.191279278002 -6.180946576907 -6.171762452292 0.0000 0.0000 0.0003 0.4918
1040 0.000026786101700 0.0 444.50 -6.191565516926 -6.191565516926 -6.180942684661 -6.171739242742 0.0000 0.0000 0.0003 0.4927
1041 0.000027622368873 0.0 456.98 -6.191846318959 -6.191846318959 -6.180933224613 -6.171709947941 0.0000 0.0000 0.0003 0.4936
1042 0.000028329710959 0.0 469.33 -6.192120139164 -6.192120139164 -6.180919453874 -6.171675918315 0.0000 0.0000 0.0003 0.4945
1043 0.000029050682382 0.0 481.40 -6.192385682286 -6.192385682286 -6.180903362615 -6.171639006160 0.0000 0.0000 0.0003 0.4953
1044 0.000029871625343 0.0 493.04 -6.192641720197 -6.192641720197 -6.180887069024 -6.171601253925 0.0000 0.0000 0.0003 0.4962
1045 0.000030627298970 0.0 504.15 -6.192886999162 -6.192886999162 -6.180872308608 -6.171564578628 0.0000 0.0000 0.0003 0.4971
1046 0.000031193244130 0.0 514.60 -6.193120421373 -6.193120421373 -6.180860556144 -6.171530600791 0.0000 0.0000 0.0003 0.4980
1047 0.000031713501963 0.0 524.32 -6.193341125118 -6.193341125118 -6.180853123003 -6.171500513364 0.0000 0.0000 0.0003 0.4989
1048 0.000032320405183 0.0 533.22 -6.193548348658 -6.193548348658 -6.180850805629 -6.171475009547 0.0000 0.0000 0.0003 0.4998
1049 0.000032871669370 0.0 541.30 -6.193741262663 -6.193741262663 -6.180853575156 -6.171454234130 0.0000 0.0000 0.0003 0.5007
1050 0.000033222706364 0.0 548.53 -6.193919144445 -6.193919144445 -6.180861030618 -6.171437963328 0.0000 0.0000 0.0003 0.5016
1051 0.000033521636969 0.0 554.90 -6.194081447280 -6.194081447280 -6.180872802818 -6.171425713120 0.0000 0.0000 0.0003 0.5025
1052 0.000033932532928 0.0 560.44 -6.194227722361 -6.194227722361 -6.180888402680 -6.171416864063 0.0000 0.0000 0.0003 0.5034
1053 0.000034303726813 0.0 565.14 -6.194357452743 -6.194357452743 -6.180906929060 -6.171410700315 0.0000 0.0000 0.0003 0.5043
1054 0.000034432365159 0.0 569.04 -6.194470178454 -6.194470178454 -6.180927490420 -6.171406566417 0.0000 0.0000 0.0003 0.5053
1055 0.000034441841343 0.0 572.14 -6.194565569937 -6.194565569937 -6.180949606394 -6.171403891664 0.0000 0.0000 0.0003 0.5062
1056 0.000034568655022 0.0 574.44 -6.194643443331 -6.194643443331 -6.180973055788 -6.171402251625 0.0000 0.0000 0.0003 0.5071
1057 0.000034746851538 0.0 575.95 -6.194703581882 -6.194703581882 -6.180997377635 -6.171401284682 0.0000 0.0000 0.0003 0.5080
1058 0.000034736620642 0.0 576.69 -6.194745776946 -6.194745776946 -6.181022031771 -6.171400723758 0.0000 0.0000 0.0003 0.5089
1059 0.000034563617082 0.0 576.67 -6.194769927982 -6.194769927982 -6.181046832895 -6.171400391206 0.0000 0.0000 0.0003 0.5099
1060 0.000034472711978 0.0 575.88 -6.194776083180 -6.194776083180 -6.181071894633 -6.171400189498 0.0000 0.0000 0.0003 0.5108
1061 0.000034481752001 0.0 574.32 -6.194764369718 -6.194764369718 -6.181097166106 -6.171400083944 0.0000 0.0000 0.0003 0.5117
1062 0.000034348951342 0.0 572.02 -6.194734849483 -6.194734849483 -6.181122299796 -6.171400002731 0.0000 0.0000 0.0003 0.5126
1063 0.000034003171900 0.0 568.99 -6.194687672137 -6.194687672137 -6.181147171100 -6.171399926091 0.0000 0.0000 0.0003 0.5136
1064 0.000033645171050 0.0 565.24 -6.194623104181 -6.194623104181 -6.181171929472 -6.171399836452 0.0000 0.0000 0.0003 0.5145
1065 0.000033381872536 0.0 560.77 -6.194541534154 -6.194541534154 -6.181196676722 -6.171399762441 0.0000 0.0000 0.0003 0.5154
1066 0.000033072687044 0.0 555.60 -6.194443282648 -6.194443282648 -6.181221234586 -6.171399699742 0.0000 0.0000 0.0003 0.5164
1067 0.000032625953940 0.0 549.76 -6.194328682932 -6.194328682932 -6.181245527469 -6.171399697261 0.0000 0.0000 0.0003 0.5173
1068 0.000032173265973 0.0 543.26 -6.194198141370 -6.194198141370 -6.181269732062 -6.171399832630 0.0000 0.0000 0.0003 0.5183
1069 0.000031806347307 0.0 536.10 -6.194052196852 -6.194052196852 -6.181294078352 -6.171400276401 0.0000 0.0000 0.0003 0.5192
1070 0.000031368521072 0.0 528.31 -6.193891324453 -6.193891324453 -6.181318572377 -6.171401223071 0.0000 0.0000 0.0003 0.5202
1071 0.000030723951310 0.0 519.91 -6.193715924641 -6.193715924641 -6.181343297160 -6.171402922728 0.0000 0.0000 0.0003 0.5211
1072 0.000030026881434 0.0 510.90 -6.193526413224 -6.193526413224 -6.181368644978 -6.171405644477 0.0000 0.0000 0.0003 0.5221
1073 0.000029471550299 0.0 501.28 -6.193323300797 -6.193323300797 -6.181395038430 -6.171409647776 0.0000 0.0000 0.0003 0.5230
1074 0.000028962945991 0.0 491.08 -6.193107130464 -6.193107130464 -6.181422563219 -6.171415144042 0.0000 0.0000 0.0003 0.5240
1075 0.000028292618567 0.0 480.31 -6.192878251699 -6.192878251699 -6.181450910836 -6.171422062957 0.0000 0.0000 0.0003 0.5249
1076 0.000027496832493 0.0 469.02 -6.192637026529 -6.192637026529 -6.181479761108 -6.171430076651 0.0000 0.0000 0.0003 0.5259
1077 0.000026773651723 0.0 457.23 -6.192383915420 -6.192383915420 -6.181508594361 -6.171438494462 0.0000 0.0000 0.0003 0.5269
1078 0.000026135102447 0.0 445.02 -6.192119457029 -6.192119457029 -6.181536333951 -6.171446252412 0.0000 0.0000 0.0003 0.5278
1079 0.000025417552482 0.0 432.47 -6.191844093908 -6.191844093908 -6.181561327989 -6.171451883478 0.0000 0.0000 0.0003 0.5288
1080 0.000024595443080 0.0 419.67 -6.191558215719 -6.191558215719 -6.181581809958 -6.171453663952 0.0000 0.0000 0.0003 0.5297
1081 0.000023803548011 0.0 406.70 -6.191262388425 -6.191262388425 -6.181596250595 -6.171449943034 0.0000 0.0000 0.0003 0.5307
1082 0.000023075824322 0.0 393.64 -6.190957299580 -6.190957299580 -6.181603297134 -6.171439343300 0.0000 0.0000 0.0003 0.5317
1083 0.000022326390594 0.0 380.56 -6.190643664873 -6.190643664873 -6.181602034422 -6.171421041233 0.0000 0.0000 0.0003 0.5326
1084 0.000021560988786 0.0 367.48 -6.190322207424 -6.190322207424 -6.181592407515 -6.171394979510 0.0000 0.0000 0.0003 0.5336
1085 0.000020853694799 0.0 354.41 -6.189993724269 -6.189993724269 -6.181575241228 -6.171361911381 0.0000 0.0000 0.0003 0.5346
1086 0.000020162786859 0.0 341.33 -6.189659245464 -6.189659245464 -6.181552064037 -6.171323409863 0.0000 0.0000 0.0003 0.5356
1087 0.000019383814838 0.0 328.20 -6.189319854175 -6.189319854175 -6.181524838439 -6.171281545802 0.0000 0.0000 0.0003 0.5365
1088 0.000018548707277 0.0 314.96 -6.188976628573 -6.188976628573 -6.181495897395 -6.171238625897 0.0000 0.0000 0.0003 0.5375
1089 0.000017774063988 0.0 301.58 -6.188630647866 -6.188630647866 -6.181467548923 -6.171196849306 0.0000 0.0000 0.0003 0.5385
1090 0.000017048107220 0.0 288.02 -6.188283139487 -6.188283139487 -6.181441649246 -6.171158093237 0.0000 0.0000 0.0003 0.5394
1091 0.000016260242124 0.0 274.30 -6.187935385996 -6.187935385996 -6.181419404124 -6.171123683448 0.0000 0.0000 0.0003 0.5404
1092 0.000015413697692 0.0 260.43 -6.187588623604 -6.187588623604 -6.181401553110 -6.171094364787 0.0000 0.0000 0.0003 0.5414
1093 0.000014595766706 0.0 246.46 -6.187243979239 -6.187243979239 -6.181388355646 -6.171070316294 0.0000 0.0000 0.0003 0.5423
1094 0.000013793040152 0.0 232.44 -6.186902587940 -6.186902587940 -6.181379535980 -6.171051280021 0.0000 0.0000 0.0003 0.5433
1095 0.000012937760491 0.0 218.45 -6.186565620761 -6.186565620761 -6.181374464854 -6.171036695481 0.0000 0.0000 0.0003 0.5443
1096 0.000012072367044 0.0 204.57 -6.186234219719 -6.186234219719 -6.181372509645 -6.171025884914 0.0000 0.0000 0.0003 0.5452
1097 0.000011277447731 0.0 190.86 -6.185909329833 -6.185909329833 -6.181372990601 -6.171018081754 0.0000 0.0000 0.0003 0.5462
1098 0.000010514189986 0.0 177.40 -6.185591818770 -6.185591818770 -6.181375146565 -6.171012554072 0.0000 0.0000 0.0003 0.5472
1099 0.000009706206941 0.0 164.24 -6.185282609795 -6.185282609795 -6.181378309418 -6.171008697242 0.0000 0.0000 0.0003 0.5481
* Physical Quantities at step: 1100
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.18498260840 Hartree a.u.
kinetic energy = 3.45895 Hartree a.u.
electrostatic energy = -7.25639 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.67686 Hartree a.u.
n-l pseudopotential energy = 0.76531 Hartree a.u.
exchange-correlation energy = -2.47599 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-12.58 -7.79 -7.78 -7.30
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.068032
ATOMIC_POSITIONS
Si 0.94475593241409E+01 0.94475591043062E+01 0.98094381266952E+01
H 0.11572373389813E+02 0.11572378609586E+02 0.10326049314788E+02
H 0.94497136121897E+01 0.94497140655985E+01 0.70451348828946E+01
H 0.65556238762909E+01 0.10222236400038E+02 0.10347449393563E+02
H 0.10222245673656E+02 0.65556252452004E+01 0.10347444506253E+02
ATOMIC_VELOCITIES
Si 0.51190056202244E-05 0.51178831977916E-05 -0.46659540708927E-05
H 0.73871575257012E-03 0.73870881395710E-03 0.92722046263483E-04
H -0.84340599877108E-04 -0.84312257513652E-04 0.29116174325078E-03
H -0.11279614314735E-02 0.31611745121368E-03 0.49317237081625E-04
H 0.31611933405645E-03 -0.11279502517209E-02 0.49317842208130E-04
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.65E+00 9.9963E-03
2 1.89E+02 9.5950E-01
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1100 0.000008899594259 0.0 151.45 -6.184982608403 -6.184982608403 -6.181382071814 -6.171006041948 0.0000 0.0000 0.0003 0.5491
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.05s CPU 0.06s WALL ( 11 calls)
1101 0.000008185818654 0.0 139.06 -6.184692551822 -6.184692551822 -6.181386154967 -6.171004199662 0.0000 0.0000 0.0003 0.5501
1102 0.000007528291354 0.0 127.12 -6.184413075807 -6.184413075807 -6.181390250799 -6.171002878599 0.0000 0.0000 0.0003 0.5510
1103 0.000006832132391 0.0 115.66 -6.184144856795 -6.184144856795 -6.181394108071 -6.171001900200 0.0000 0.0000 0.0003 0.5520
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1140 0.000006218634178 0.0 106.55 -6.183650846486 -6.183650846486 -6.181030278626 -6.170568189703 0.0000 0.0000 0.0003 0.5859
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1142 0.000007363547505 0.0 126.59 -6.184132135251 -6.184132135251 -6.181034304170 -6.170561393887 0.0000 0.0000 0.0003 0.5877
1143 0.000007985892405 0.0 137.35 -6.184391899058 -6.184391899058 -6.181038298653 -6.170559297085 0.0000 0.0000 0.0003 0.5886
1144 0.000008575823468 0.0 148.57 -6.184663791772 -6.184663791772 -6.181043210332 -6.170557704067 0.0000 0.0000 0.0003 0.5894
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1147 0.000010712515469 0.0 184.88 -6.185547334512 -6.185547334512 -6.181063043646 -6.170554801119 0.0000 0.0000 0.0003 0.5920
1148 0.000011472908661 0.0 197.78 -6.185862552788 -6.185862552788 -6.181071293866 -6.170554416592 0.0000 0.0000 0.0003 0.5929
1149 0.000012241345197 0.0 211.02 -6.186186866755 -6.186186866755 -6.181080468011 -6.170554418700 0.0000 0.0000 0.0003 0.5938
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1151 0.000013839452196 0.0 238.32 -6.186859836842 -6.186859836842 -6.181102647929 -6.170556555198 0.0000 0.0000 0.0003 0.5955
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1153 0.000015407593899 0.0 266.36 -6.187558935942 -6.187558935942 -6.181131847029 -6.170563491297 0.0000 0.0000 0.0003 0.5972
1154 0.000016266453883 0.0 280.49 -6.187915510528 -6.187915510528 -6.181149962131 -6.170569540655 0.0000 0.0000 0.0003 0.5981
1155 0.000017131860333 0.0 294.61 -6.188275255204 -6.188275255204 -6.181170641918 -6.170577571517 0.0000 0.0000 0.0003 0.5990
1156 0.000017968900136 0.0 308.67 -6.188636877826 -6.188636877826 -6.181193709587 -6.170587441849 0.0000 0.0000 0.0003 0.5998
1157 0.000018811434470 0.0 322.63 -6.188998937135 -6.188998937135 -6.181218632161 -6.170598586395 0.0000 0.0000 0.0003 0.6007
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1159 0.000020453362410 0.0 350.18 -6.189718642850 -6.189718642850 -6.181269228467 -6.170619955034 0.0000 0.0000 0.0003 0.6024
1160 0.000021183778804 0.0 363.80 -6.190073573418 -6.190073573418 -6.181291309176 -6.170626659743 0.0000 0.0000 0.0003 0.6033
1161 0.000021941884067 0.0 377.36 -6.190423358739 -6.190423358739 -6.181308485573 -6.170627865179 0.0000 0.0000 0.0003 0.6041
1162 0.000022775674762 0.0 390.88 -6.190766637136 -6.190766637136 -6.181318738520 -6.170621503301 0.0000 0.0000 0.0003 0.6050
1163 0.000023624491258 0.0 404.40 -6.191102246838 -6.191102246838 -6.181320459513 -6.170606023961 0.0000 0.0000 0.0003 0.6059
1164 0.000024446091475 0.0 417.92 -6.191429220274 -6.191429220274 -6.181312913772 -6.170580731542 0.0000 0.0000 0.0003 0.6067
1165 0.000025279101704 0.0 431.39 -6.191746686718 -6.191746686718 -6.181296497440 -6.170545981077 0.0000 0.0000 0.0003 0.6076
1166 0.000026122520936 0.0 444.74 -6.192053802034 -6.192053802034 -6.181272541655 -6.170503104420 0.0000 0.0000 0.0003 0.6085
1167 0.000026897289249 0.0 457.86 -6.192349984983 -6.192349984983 -6.181243218766 -6.170454356167 0.0000 0.0000 0.0003 0.6093
1168 0.000027595561749 0.0 470.65 -6.192634889068 -6.192634889068 -6.181211304328 -6.170402527258 0.0000 0.0000 0.0003 0.6102
1169 0.000028316677029 0.0 482.97 -6.192908243385 -6.192908243385 -6.181179750464 -6.170350482898 0.0000 0.0000 0.0003 0.6111
1170 0.000029098827229 0.0 494.73 -6.193169811206 -6.193169811206 -6.181151160202 -6.170300805169 0.0000 0.0000 0.0003 0.6120
1171 0.000029848282146 0.0 505.83 -6.193419417219 -6.193419417219 -6.181127407848 -6.170255483374 0.0000 0.0000 0.0003 0.6128
1172 0.000030495302730 0.0 516.22 -6.193657057987 -6.193657057987 -6.181109718039 -6.170215835984 0.0000 0.0000 0.0003 0.6137
1173 0.000031097563029 0.0 525.89 -6.193882750209 -6.193882750209 -6.181098700114 -6.170182440507 0.0000 0.0000 0.0003 0.6146
1174 0.000031706832192 0.0 534.83 -6.194096445029 -6.194096445029 -6.181094339964 -6.170155257774 0.0000 0.0000 0.0003 0.6155
1175 0.000032246332403 0.0 543.04 -6.194298019521 -6.194298019521 -6.181096018803 -6.170133772518 0.0000 0.0000 0.0003 0.6164
1176 0.000032645550436 0.0 550.57 -6.194487388475 -6.194487388475 -6.181102870437 -6.170117215198 0.0000 0.0000 0.0003 0.6172
1177 0.000032997235495 0.0 557.43 -6.194664522435 -6.194664522435 -6.181114127139 -6.170104750693 0.0000 0.0000 0.0003 0.6181
1178 0.000033427830179 0.0 563.64 -6.194829293423 -6.194829293423 -6.181129035777 -6.170095524157 0.0000 0.0000 0.0003 0.6190
1179 0.000033905526914 0.0 569.23 -6.194981456311 -6.194981456311 -6.181146739335 -6.170088734577 0.0000 0.0000 0.0003 0.6199
1180 0.000034304719621 0.0 574.20 -6.195120795281 -6.195120795281 -6.181166458744 -6.170083752185 0.0000 0.0000 0.0003 0.6208
1181 0.000034596993719 0.0 578.58 -6.195247146916 -6.195247146916 -6.181187666069 -6.170080100854 0.0000 0.0000 0.0003 0.6217
1182 0.000034850829465 0.0 582.36 -6.195360320043 -6.195360320043 -6.181210034220 -6.170077408481 0.0000 0.0000 0.0003 0.6226
1183 0.000035080883426 0.0 585.53 -6.195460079115 -6.195460079115 -6.181233304297 -6.170075425346 0.0000 0.0000 0.0003 0.6235
1184 0.000035231377602 0.0 588.11 -6.195546142188 -6.195546142188 -6.181257230989 -6.170073986267 0.0000 0.0000 0.0003 0.6244
1185 0.000035322419006 0.0 590.06 -6.195618276854 -6.195618276854 -6.181281745081 -6.170073026965 0.0000 0.0000 0.0003 0.6253
1186 0.000035453558127 0.0 591.38 -6.195676331913 -6.195676331913 -6.181306979024 -6.170072606320 0.0000 0.0000 0.0003 0.6262
1187 0.000035638625433 0.0 592.05 -6.195720095743 -6.195720095743 -6.181333031175 -6.170072835971 0.0000 0.0000 0.0003 0.6271
1188 0.000035774853485 0.0 592.05 -6.195749298582 -6.195749298582 -6.181359976558 -6.170073922062 0.0000 0.0000 0.0003 0.6280
1189 0.000035788477697 0.0 591.35 -6.195763645877 -6.195763645877 -6.181387980013 -6.170076132959 0.0000 0.0000 0.0003 0.6290
1190 0.000035706351513 0.0 589.93 -6.195762951356 -6.195762951356 -6.181417421022 -6.170079852730 0.0000 0.0000 0.0003 0.6299
1191 0.000035584178613 0.0 587.73 -6.195747000305 -6.195747000305 -6.181448683470 -6.170085442866 0.0000 0.0000 0.0003 0.6308
1192 0.000035430054532 0.0 584.74 -6.195715478598 -6.195715478598 -6.181481993407 -6.170093156548 0.0000 0.0000 0.0003 0.6317
1193 0.000035221907274 0.0 580.94 -6.195668011896 -6.195668011896 -6.181517317311 -6.170103019241 0.0000 0.0000 0.0003 0.6327
1194 0.000034975268240 0.0 576.30 -6.195604334104 -6.195604334104 -6.181554353571 -6.170114751882 0.0000 0.0000 0.0003 0.6336
1195 0.000034723628994 0.0 570.85 -6.195524229390 -6.195524229390 -6.181592315486 -6.170127572638 0.0000 0.0000 0.0003 0.6345
1196 0.000034452073757 0.0 564.64 -6.195427502300 -6.195427502300 -6.181629828968 -6.170140159824 0.0000 0.0000 0.0003 0.6355
1197 0.000034119470935 0.0 557.72 -6.195313918664 -6.195313918664 -6.181664902705 -6.170150598575 0.0000 0.0000 0.0003 0.6364
1198 0.000033713449179 0.0 550.21 -6.195183434586 -6.195183434586 -6.181695231126 -6.170156627595 0.0000 0.0000 0.0003 0.6373
1199 0.000033242191818 0.0 542.21 -6.195036225168 -6.195036225168 -6.181718427632 -6.170155879578 0.0000 0.0000 0.0003 0.6383
* Physical Quantities at step: 1200
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.19487264454 Hartree a.u.
kinetic energy = 3.68552 Hartree a.u.
electrostatic energy = -7.39406 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.74003 Hartree a.u.
n-l pseudopotential energy = 0.81864 Hartree a.u.
exchange-correlation energy = -2.56494 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-12.98 -8.06 -8.05 -7.56
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.078335
ATOMIC_POSITIONS
Si 0.94485794546524E+01 0.94485789941822E+01 0.98151758500898E+01
H 0.11344244063878E+02 0.11344247447078E+02 0.10475687304548E+02
H 0.94241642789106E+01 0.94241724829987E+01 0.70837516164774E+01
H 0.68489481848306E+01 0.10149739096068E+02 0.10478441877656E+02
H 0.10149748929640E+02 0.68489504518193E+01 0.10478439157937E+02
ATOMIC_VELOCITIES
Si -0.11317772027897E-05 -0.11319392004272E-05 0.35395920395254E-04
H -0.13338674339974E-02 -0.13338763456894E-02 0.10296806360027E-02
H -0.73266456481480E-04 -0.73242469865453E-04 0.84599270742808E-04
H 0.19239794806743E-02 -0.49953290984145E-03 0.95986707209395E-03
H -0.49953744436643E-03 0.19239635396574E-02 0.95987235692707E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 4.38E+01 7.5122E-03
2 6.56E+02 6.2197E-01
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1200 0.000032733286396 0.0 533.84 -6.194872644536 -6.194872644536 -6.181732422619 -6.170146279936 0.0000 0.0000 0.0003 0.6392
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.05s CPU 0.07s WALL ( 12 calls)
1201 0.000032231124255 0.0 525.19 -6.194693162471 -6.194693162471 -6.181735836473 -6.170126422728 0.0000 0.0000 0.0003 0.6402
1202 0.000031751659254 0.0 516.33 -6.194498474027 -6.194498474027 -6.181728269416 -6.170095906706 0.0000 0.0000 0.0003 0.6411
1203 0.000031274096695 0.0 507.30 -6.194289614598 -6.194289614598 -6.181710468520 -6.170055511915 0.0000 0.0000 0.0003 0.6421
1204 0.000030803365575 0.0 498.09 -6.194067930205 -6.194067930205 -6.181684340725 -6.170007151715 0.0000 0.0000 0.0003 0.6430
1205 0.000030356573739 0.0 488.68 -6.193834862149 -6.193834862149 -6.181652559696 -6.169953494603 0.0000 0.0000 0.0003 0.6440
1206 0.000029882401446 0.0 479.03 -6.193592046961 -6.193592046961 -6.181618161174 -6.169897641017 0.0000 0.0000 0.0003 0.6449
1207 0.000029296007939 0.0 469.11 -6.193341320503 -6.193341320503 -6.181584050443 -6.169842595952 0.0000 0.0000 0.0003 0.6459
1208 0.000028633442822 0.0 458.91 -6.193084779724 -6.193084779724 -6.181552870392 -6.169790982061 0.0000 0.0000 0.0003 0.6468
1209 0.000028026957315 0.0 448.44 -6.192824508030 -6.192824508030 -6.181526611592 -6.169744673552 0.0000 0.0000 0.0003 0.6478
1210 0.000027480001230 0.0 437.74 -6.192562547853 -6.192562547853 -6.181506336794 -6.169704744422 0.0000 0.0000 0.0003 0.6487
1211 0.000026854556003 0.0 426.88 -6.192300971112 -6.192300971112 -6.181492219532 -6.169671518200 0.0000 0.0000 0.0003 0.6497
1212 0.000026143905277 0.0 415.97 -6.192041950142 -6.192041950142 -6.181484015583 -6.169644765421 0.0000 0.0000 0.0003 0.6507
1213 0.000025511576516 0.0 405.09 -6.191787575781 -6.191787575781 -6.181481247008 -6.169623848156 0.0000 0.0000 0.0003 0.6516
1214 0.000024994314971 0.0 394.35 -6.191539713960 -6.191539713960 -6.181483054513 -6.169607869108 0.0000 0.0000 0.0003 0.6526
1215 0.000024416180940 0.0 383.86 -6.191300160620 -6.191300160620 -6.181488344081 -6.169595903844 0.0000 0.0000 0.0003 0.6536
1216 0.000023695477280 0.0 373.73 -6.191070693429 -6.191070693429 -6.181496162605 -6.169587069496 0.0000 0.0000 0.0003 0.6545
1217 0.000023010955863 0.0 364.04 -6.190853054664 -6.190853054664 -6.181505991485 -6.169580652686 0.0000 0.0000 0.0003 0.6555
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1236 0.000002188791733 0.0 22.75 -6.189815212995 -6.189815212995 -6.189199795610 -6.177051049699 0.0000 0.0000 0.0003 0.6739
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1242 0.000023139179997 0.0 345.14 -6.188925761643 -6.188925761643 -6.180107115039 -6.167900983382 0.0000 0.0000 0.0003 0.6796
1243 0.000025129587768 0.0 384.80 -6.188698595950 -6.188698595950 -6.178863659861 -6.166638986936 0.0000 0.0000 0.0003 0.6806
1244 0.000025365734002 0.0 400.57 -6.188478280919 -6.188478280919 -6.178243774612 -6.166001044277 0.0000 0.0000 0.0003 0.6815
1245 0.000024990489951 0.0 401.08 -6.188273046657 -6.188273046657 -6.178032551447 -6.165771989292 0.0000 0.0000 0.0003 0.6825
1246 0.000024597412610 0.0 396.01 -6.188087769885 -6.188087769885 -6.177983760633 -6.165705471551 0.0000 0.0000 0.0003 0.6835
1247 0.000024238064921 0.0 390.68 -6.187924362173 -6.187924362173 -6.177962440858 -6.165666611995 0.0000 0.0000 0.0003 0.6844
1248 0.000023959113202 0.0 385.94 -6.187783999522 -6.187783999522 -6.177947727363 -6.165634493055 0.0000 0.0000 0.0003 0.6854
1249 0.000023772665098 0.0 381.86 -6.187667578974 -6.187667578974 -6.177939213701 -6.165608668576 0.0000 0.0000 0.0003 0.6863
1250 0.000023567665420 0.0 378.53 -6.187575804318 -6.187575804318 -6.177936045439 -6.165588364026 0.0000 0.0000 0.0003 0.6873
1251 0.000023293311124 0.0 376.02 -6.187509273742 -6.187509273742 -6.177937327408 -6.165572700158 0.0000 0.0000 0.0003 0.6882
1252 0.000023100143331 0.0 374.38 -6.187468364824 -6.187468364824 -6.177942370551 -6.165560799243 0.0000 0.0000 0.0003 0.6892
1253 0.000023115383670 0.0 373.66 -6.187453116840 -6.187453116840 -6.177950517637 -6.165551836210 0.0000 0.0000 0.0003 0.6902
1254 0.000023220402174 0.0 373.89 -6.187463345489 -6.187463345489 -6.177961013602 -6.165545132056 0.0000 0.0000 0.0003 0.6911
1255 0.000023261569825 0.0 375.10 -6.187498723905 -6.187498723905 -6.177973218326 -6.165540156227 0.0000 0.0000 0.0003 0.6921
1256 0.000023337698767 0.0 377.27 -6.187558780472 -6.187558780472 -6.177986932004 -6.165536565393 0.0000 0.0000 0.0003 0.6931
1257 0.000023613847199 0.0 380.40 -6.187642755392 -6.187642755392 -6.178002153275 -6.165534148788 0.0000 0.0000 0.0003 0.6940
1258 0.000023976697401 0.0 384.44 -6.187749624662 -6.187749624662 -6.178018724564 -6.165532818730 0.0000 0.0000 0.0003 0.6950
1259 0.000024204784090 0.0 389.36 -6.187878234066 -6.187878234066 -6.178036518416 -6.165532627004 0.0000 0.0000 0.0003 0.6960
1260 0.000024383079342 0.0 395.11 -6.188027327460 -6.188027327460 -6.178055865573 -6.165533779044 0.0000 0.0000 0.0003 0.6969
1261 0.000024768624216 0.0 401.60 -6.188195415299 -6.188195415299 -6.178077385101 -6.165536599421 0.0000 0.0000 0.0003 0.6979
1262 0.000025325344184 0.0 408.76 -6.188380663268 -6.188380663268 -6.178101403739 -6.165541416876 0.0000 0.0000 0.0003 0.6989
1263 0.000025802690568 0.0 416.51 -6.188581121647 -6.188581121647 -6.178128079913 -6.165548609700 0.0000 0.0000 0.0003 0.6998
1264 0.000026209931792 0.0 424.76 -6.188794759052 -6.188794759052 -6.178157729425 -6.165558457348 0.0000 0.0000 0.0003 0.7008
1265 0.000026772391878 0.0 433.42 -6.189019383274 -6.189019383274 -6.178190641356 -6.165571000513 0.0000 0.0000 0.0003 0.7018
1266 0.000027444068479 0.0 442.39 -6.189252504526 -6.189252504526 -6.178226348755 -6.165585798963 0.0000 0.0000 0.0003 0.7027
1267 0.000027932747376 0.0 451.65 -6.189491524879 -6.189491524879 -6.178263559567 -6.165601836398 0.0000 0.0000 0.0003 0.7037
1268 0.000028245550546 0.0 461.13 -6.189733914436 -6.189733914436 -6.178300634248 -6.165617451650 0.0000 0.0000 0.0003 0.7047
1269 0.000028723343513 0.0 470.81 -6.189977188317 -6.189977188317 -6.178335649473 -6.165630367506 0.0000 0.0000 0.0003 0.7057
1270 0.000029442336276 0.0 480.69 -6.190218799320 -6.190218799320 -6.178365950768 -6.165637841008 0.0000 0.0000 0.0003 0.7067
1271 0.000030093859871 0.0 490.76 -6.190456218522 -6.190456218522 -6.178388352862 -6.165636983092 0.0000 0.0000 0.0003 0.7076
1272 0.000030576909498 0.0 501.03 -6.190687265957 -6.190687265957 -6.178400331198 -6.165625357537 0.0000 0.0000 0.0003 0.7086
1273 0.000031174289918 0.0 511.44 -6.190910089002 -6.190910089002 -6.178400631833 -6.165601416075 0.0000 0.0000 0.0003 0.7096
1274 0.000031975805163 0.0 521.90 -6.191123002038 -6.191123002038 -6.178389011431 -6.165564816971 0.0000 0.0000 0.0003 0.7106
1275 0.000032650157298 0.0 532.32 -6.191324514003 -6.191324514003 -6.178366154950 -6.165516572343 0.0000 0.0000 0.0003 0.7116
1276 0.000033012371157 0.0 542.52 -6.191513567763 -6.191513567763 -6.178334211478 -6.165459018250 0.0000 0.0000 0.0003 0.7126
1277 0.000033367763231 0.0 552.32 -6.191689520058 -6.191689520058 -6.178296740788 -6.165395419171 0.0000 0.0000 0.0003 0.7135
1278 0.000033990726012 0.0 561.54 -6.191851981208 -6.191851981208 -6.178257677495 -6.165329454336 0.0000 0.0000 0.0003 0.7145
1279 0.000034664172079 0.0 570.02 -6.192000638197 -6.192000638197 -6.178220245134 -6.165264591570 0.0000 0.0000 0.0003 0.7155
1280 0.000035098745471 0.0 577.65 -6.192135417095 -6.192135417095 -6.178187023467 -6.165203733656 0.0000 0.0000 0.0003 0.7165
1281 0.000035421608899 0.0 584.36 -6.192256534193 -6.192256534193 -6.178160204207 -6.165148983645 0.0000 0.0000 0.0003 0.7175
1282 0.000035847787551 0.0 590.10 -6.192364272605 -6.192364272605 -6.178141121346 -6.165101502170 0.0000 0.0000 0.0003 0.7185
1283 0.000036215983218 0.0 594.90 -6.192458826435 -6.192458826435 -6.178129857085 -6.165061575427 0.0000 0.0000 0.0003 0.7195
1284 0.000036276159930 0.0 598.80 -6.192540393283 -6.192540393283 -6.178125773057 -6.165028856918 0.0000 0.0000 0.0003 0.7206
1285 0.000036178116503 0.0 601.84 -6.192609238979 -6.192609238979 -6.178128215182 -6.165002582920 0.0000 0.0000 0.0003 0.7216
1286 0.000036253728141 0.0 604.08 -6.192665677980 -6.192665677980 -6.178136552925 -6.164981829379 0.0000 0.0000 0.0003 0.7226
1287 0.000036461168605 0.0 605.57 -6.192709847959 -6.192709847959 -6.178149694760 -6.164965582823 0.0000 0.0000 0.0003 0.7236
1288 0.000036486815125 0.0 606.37 -6.192741789910 -6.192741789910 -6.178166372982 -6.164952922916 0.0000 0.0000 0.0003 0.7246
1289 0.000036319443068 0.0 606.54 -6.192761564027 -6.192761564027 -6.178185785910 -6.164943090855 0.0000 0.0000 0.0003 0.7256
1290 0.000036256244477 0.0 606.08 -6.192769275038 -6.192769275038 -6.178207639872 -6.164935526254 0.0000 0.0000 0.0003 0.7267
1291 0.000036334622848 0.0 605.03 -6.192764905392 -6.192764905392 -6.178231533605 -6.164929820224 0.0000 0.0000 0.0003 0.7277
1292 0.000036241919929 0.0 603.40 -6.192748316300 -6.192748316300 -6.178256908445 -6.164925755824 0.0000 0.0000 0.0003 0.7287
1293 0.000035853037557 0.0 601.21 -6.192719307291 -6.192719307291 -6.178283547243 -6.164923269750 0.0000 0.0000 0.0003 0.7297
1294 0.000035447349583 0.0 598.43 -6.192677731931 -6.192677731931 -6.178311832109 -6.164922494130 0.0000 0.0000 0.0003 0.7308
1295 0.000035250208919 0.0 595.04 -6.192623394718 -6.192623394718 -6.178342243209 -6.164923714502 0.0000 0.0000 0.0003 0.7318
1296 0.000035090578876 0.0 591.02 -6.192555876617 -6.192555876617 -6.178374897610 -6.164927251045 0.0000 0.0000 0.0003 0.7329
1297 0.000034739117062 0.0 586.36 -6.192474650556 -6.192474650556 -6.178409883546 -6.164933454721 0.0000 0.0000 0.0003 0.7339
1298 0.000034304087280 0.0 581.02 -6.192379216218 -6.192379216218 -6.178447578852 -6.164942630194 0.0000 0.0000 0.0003 0.7349
1299 0.000033982883352 0.0 574.96 -6.192268992973 -6.192268992973 -6.178488155627 -6.164954789132 0.0000 0.0000 0.0003 0.7360
* Physical Quantities at step: 1300
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.19214326859 Hartree a.u.
kinetic energy = 3.60886 Hartree a.u.
electrostatic energy = -7.34764 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.71796 Hartree a.u.
n-l pseudopotential energy = 0.79958 Hartree a.u.
exchange-correlation energy = -2.53498 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-12.86 -7.97 -7.96 -7.45
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.075537
ATOMIC_POSITIONS
Si 0.94482259513915E+01 0.94482253501377E+01 0.98177850423717E+01
H 0.11450501895983E+02 0.11450505412605E+02 0.10368454352808E+02
H 0.94104047079388E+01 0.94104178805306E+01 0.71360338456724E+01
H 0.67290200578159E+01 0.10182679193865E+02 0.10388313506678E+02
H 0.10182690658623E+02 0.67290223355947E+01 0.10388309633408E+02
ATOMIC_VELOCITIES
Si 0.23581472105572E-05 0.23571509544240E-05 0.16407569547461E-05
H 0.14726628371348E-02 0.14726717256056E-02 -0.76779630804852E-03
H -0.24230723010277E-04 -0.24221841654071E-04 -0.11821002667708E-03
H -0.20825848851591E-02 0.55320344328896E-03 -0.59409271219668E-03
H 0.55321364925975E-03 -0.20825641874474E-02 -0.59414050555345E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2.27E+01 8.8971E-03
2 7.05E+02 8.1164E-01
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1300 0.000033657811690 0.0 568.20 -6.192143268592 -6.192143268592 -6.178531025483 -6.164969498972 0.0000 0.0000 0.0004 0.7370
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.06s CPU 0.07s WALL ( 13 calls)
1301 0.000033101173987 0.0 560.74 -6.192001226952 -6.192001226952 -6.178574875408 -6.164985712499 0.0000 0.0000 0.0004 0.7381
1302 0.000032398098461 0.0 552.63 -6.191842080870 -6.191842080870 -6.178617989835 -6.165001666095 0.0000 0.0000 0.0004 0.7391
1303 0.000031819105460 0.0 543.92 -6.191665185230 -6.191665185230 -6.178658179182 -6.165014934691 0.0000 0.0000 0.0004 0.7402
1304 0.000031376276486 0.0 534.69 -6.191469950506 -6.191469950506 -6.178692459976 -6.165022554282 0.0000 0.0000 0.0004 0.7413
1305 0.000030834232302 0.0 525.07 -6.191255904550 -6.191255904550 -6.178717488814 -6.165021443562 0.0000 0.0000 0.0004 0.7423
1306 0.000030135463858 0.0 515.14 -6.191022783425 -6.191022783425 -6.178730479045 -6.165008895144 0.0000 0.0000 0.0004 0.7434
1307 0.000029496263623 0.0 504.96 -6.190770685022 -6.190770685022 -6.178729859662 -6.164983139723 0.0000 0.0000 0.0004 0.7444
1308 0.000029006320143 0.0 494.55 -6.190500060500 -6.190500060500 -6.178715260786 -6.164943733658 0.0000 0.0000 0.0004 0.7455
1309 0.000028463924646 0.0 483.90 -6.190211661533 -6.190211661533 -6.178687526417 -6.164891738255 0.0000 0.0000 0.0004 0.7466
1310 0.000027735773954 0.0 472.96 -6.189906504694 -6.189906504694 -6.178648939117 -6.164829586700 0.0000 0.0000 0.0004 0.7476
1311 0.000026973507844 0.0 461.63 -6.189585952701 -6.189585952701 -6.178603087218 -6.164760736840 0.0000 0.0000 0.0004 0.7487
1312 0.000026317486885 0.0 449.81 -6.189251717869 -6.189251717869 -6.178554015180 -6.164689118754 0.0000 0.0000 0.0004 0.7498
1313 0.000025652798733 0.0 437.44 -6.188905722116 -6.188905722116 -6.178505364817 -6.164618519337 0.0000 0.0000 0.0004 0.7509
1314 0.000024835615986 0.0 424.49 -6.188549974430 -6.188549974430 -6.178460133169 -6.164552112283 0.0000 0.0000 0.0004 0.7519
1315 0.000023954970204 0.0 410.93 -6.188186490484 -6.188186490484 -6.178420598855 -6.164492121048 0.0000 0.0000 0.0004 0.7530
1316 0.000023159783306 0.0 396.83 -6.187817406888 -6.187817406888 -6.178388163885 -6.164439831746 0.0000 0.0000 0.0004 0.7541
1317 0.000022382159673 0.0 382.24 -6.187444861428 -6.187444861428 -6.178363111272 -6.164395625176 0.0000 0.0000 0.0004 0.7552
1318 0.000021460388081 0.0 367.30 -6.187070842809 -6.187070842809 -6.178344922984 -6.164359169846 0.0000 0.0000 0.0004 0.7562
1319 0.000020431378503 0.0 352.10 -6.186697133670 -6.186697133670 -6.178332825317 -6.164329674150 0.0000 0.0000 0.0004 0.7573
1320 0.000019470643959 0.0 336.75 -6.186325390649 -6.186325390649 -6.178325969648 -6.164306127122 0.0000 0.0000 0.0004 0.7584
1321 0.000018607573151 0.0 321.38 -6.185957190233 -6.185957190233 -6.178323330490 -6.164287481181 0.0000 0.0000 0.0004 0.7595
1322 0.000017717850906 0.0 306.07 -6.185593983866 -6.185593983866 -6.178323860536 -6.164272814753 0.0000 0.0000 0.0004 0.7606
1323 0.000016756106799 0.0 290.93 -6.185236936847 -6.185236936847 -6.178326727772 -6.164261337407 0.0000 0.0000 0.0004 0.7616
1324 0.000015815714066 0.0 276.00 -6.184886999411 -6.184886999411 -6.178331421885 -6.164252437587 0.0000 0.0000 0.0004 0.7627
1325 0.000014949449824 0.0 261.35 -6.184545061532 -6.184545061532 -6.178337629059 -6.164245737627 0.0000 0.0000 0.0004 0.7638
1326 0.000014101878797 0.0 247.01 -6.184211935160 -6.184211935160 -6.178345163874 -6.164241093796 0.0000 0.0000 0.0004 0.7649
1327 0.000013244988892 0.0 233.00 -6.183888135992 -6.183888135992 -6.178354005144 -6.164238497238 0.0000 0.0000 0.0004 0.7659
1328 0.000012438581550 0.0 219.34 -6.183573917502 -6.183573917502 -6.178364383360 -6.164238102120 0.0000 0.0000 0.0004 0.7670
1329 0.000011697948825 0.0 206.00 -6.183269387376 -6.183269387376 -6.178376606324 -6.164240184412 0.0000 0.0000 0.0004 0.7681
1330 0.000010951975068 0.0 192.97 -6.182974615006 -6.182974615006 -6.178391008753 -6.164245133751 0.0000 0.0000 0.0004 0.7692
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1335 0.000007355774314 0.0 131.86 -6.181632726600 -6.181632726600 -6.178495167253 -6.164311616682 0.0000 0.0000 0.0004 0.7745
1336 0.000006697188287 0.0 120.50 -6.181385914443 -6.181385914443 -6.178515490117 -6.164326189837 0.0000 0.0000 0.0004 0.7756
1337 0.000006128081107 0.0 109.55 -6.181144319013 -6.181144319013 -6.178530322793 -6.164335758459 0.0000 0.0000 0.0004 0.7767
1338 0.000005584805425 0.0 99.11 -6.180907184374 -6.180907184374 -6.178536372327 -6.164337068601 0.0000 0.0000 0.0004 0.7777
1339 0.000005032204322 0.0 89.29 -6.180674075256 -6.180674075256 -6.178530696583 -6.164327183431 0.0000 0.0000 0.0004 0.7788
1340 0.000004524695817 0.0 80.16 -6.180444714484 -6.180444714484 -6.178511212787 -6.164303931398 0.0000 0.0000 0.0004 0.7799
1341 0.000004092212116 0.0 71.76 -6.180219039277 -6.180219039277 -6.178477111645 -6.164266436168 0.0000 0.0000 0.0004 0.7809
1342 0.000003682555427 0.0 64.08 -6.179997279767 -6.179997279767 -6.178429016559 -6.164215335665 0.0000 0.0000 0.0004 0.7820
1343 0.000003274844186 0.0 57.06 -6.179780136424 -6.179780136424 -6.178369153876 -6.164152841128 0.0000 0.0000 0.0004 0.7830
1344 0.000002927498864 0.0 50.61 -6.179568670491 -6.179568670491 -6.178301043522 -6.164082381831 0.0000 0.0000 0.0004 0.7841
1345 0.000002664124465 0.0 44.63 -6.179364062326 -6.179364062326 -6.178228726641 -6.164007948175 0.0000 0.0000 0.0004 0.7852
1346 0.000002411593464 0.0 39.01 -6.179167656023 -6.179167656023 -6.178156153714 -6.163933541849 0.0000 0.0000 0.0003 0.7862
1347 0.000002114738833 0.0 33.70 -6.178981018736 -6.178981018736 -6.178086784789 -6.163862660386 0.0000 0.0000 0.0003 0.7873
1348 0.000001813852292 0.0 28.64 -6.178805881629 -6.178805881629 -6.178023327429 -6.163797956014 0.0000 0.0000 0.0003 0.7883
1349 0.000001555939184 0.0 23.86 -6.178643886942 -6.178643886942 -6.177967424402 -6.163741010247 0.0000 0.0000 0.0003 0.7893
1350 0.000001311827773 0.0 19.38 -6.178496528918 -6.178496528918 -6.177919661645 -6.163692422930 0.0000 0.0000 0.0003 0.7904
1351 0.000001043926355 0.0 15.27 -6.178365193817 -6.178365193817 -6.177879835292 -6.163652009983 0.0000 0.0000 0.0003 0.7914
1352 0.000000789535283 0.0 11.62 -6.178251222795 -6.178251222795 -6.177847330343 -6.163619097821 0.0000 0.0000 0.0003 0.7925
1353 0.000000603783600 0.0 8.50 -6.178155763234 -6.178155763234 -6.177821253475 -6.163592712895 0.0000 0.0000 0.0003 0.7935
1354 0.000000472627860 0.0 5.99 -6.178079679361 -6.178079679361 -6.177800548285 -6.163571784060 0.0000 0.0000 0.0003 0.7945
1355 0.000000353912722 0.0 4.15 -6.178023605723 -6.178023605723 -6.177784199939 -6.163555306621 0.0000 0.0000 0.0003 0.7955
1356 0.000000262249894 0.0 3.04 -6.177988042711 -6.177988042711 -6.177771426367 -6.163542449357 0.0000 0.0000 0.0003 0.7966
1357 0.000000240141909 0.0 2.68 -6.177973332884 -6.177973332884 -6.177761684629 -6.163532590595 0.0000 0.0000 0.0003 0.7976
1358 0.000000281180295 0.0 3.09 -6.177979568993 -6.177979568993 -6.177754587861 -6.163525312808 0.0000 0.0000 0.0003 0.7986
1359 0.000000347647623 0.0 4.27 -6.178006581327 -6.178006581327 -6.177749916994 -6.163520397595 0.0000 0.0000 0.0003 0.7996
1360 0.000000441763309 0.0 6.18 -6.178054028490 -6.178054028490 -6.177747707876 -6.163517842450 0.0000 0.0000 0.0003 0.8006
1361 0.000000594066735 0.0 8.80 -6.178121409428 -6.178121409428 -6.177748198280 -6.163517820217 0.0000 0.0000 0.0003 0.8017
1362 0.000000798927783 0.0 12.07 -6.178208015352 -6.178208015352 -6.177751712918 -6.163520629263 0.0000 0.0000 0.0003 0.8027
1363 0.000001027703882 0.0 15.93 -6.178312862777 -6.178312862777 -6.177758562609 -6.163526580056 0.0000 0.0000 0.0003 0.8037
1364 0.000001284925436 0.0 20.31 -6.178434746926 -6.178434746926 -6.177768997530 -6.163535892647 0.0000 0.0000 0.0003 0.8047
1365 0.000001583003644 0.0 25.13 -6.178572296781 -6.178572296781 -6.177783017302 -6.163548532130 0.0000 0.0000 0.0003 0.8057
1366 0.000001895176127 0.0 30.35 -6.178723997396 -6.178723997396 -6.177800126444 -6.163564010702 0.0000 0.0000 0.0003 0.8067
1367 0.000002204442590 0.0 35.94 -6.178888169981 -6.178888169981 -6.177819173900 -6.163581177359 0.0000 0.0000 0.0003 0.8077
1368 0.000002558722803 0.0 41.88 -6.179063021273 -6.179063021273 -6.177838308706 -6.163598117239 0.0000 0.0000 0.0003 0.8087
1369 0.000002991180407 0.0 48.21 -6.179246744961 -6.179246744961 -6.177854940124 -6.163612190027 0.0000 0.0000 0.0003 0.8097
1370 0.000003438811765 0.0 54.99 -6.179437629760 -6.179437629760 -6.177865871204 -6.163620243354 0.0000 0.0000 0.0003 0.8107
1371 0.000003843513033 0.0 62.29 -6.179634099873 -6.179634099873 -6.177867766723 -6.163618978506 0.0000 0.0000 0.0003 0.8117
1372 0.000004274945682 0.0 70.18 -6.179834785718 -6.179834785718 -6.177857838739 -6.163605512925 0.0000 0.0000 0.0003 0.8126
1373 0.000004822553152 0.0 78.71 -6.180038595037 -6.180038595037 -6.177834321632 -6.163577964045 0.0000 0.0000 0.0003 0.8136
1374 0.000005427887290 0.0 87.88 -6.180244753498 -6.180244753498 -6.177796714551 -6.163535860821 0.0000 0.0000 0.0003 0.8146
1375 0.000005986890650 0.0 97.66 -6.180452866160 -6.180452866160 -6.177746080476 -6.163480342371 0.0000 0.0000 0.0003 0.8156
1376 0.000006560185177 0.0 107.96 -6.180662894497 -6.180662894497 -6.177685118184 -6.163414021893 0.0000 0.0000 0.0003 0.8166
1377 0.000007273612003 0.0 118.65 -6.180875142336 -6.180875142336 -6.177617694347 -6.163340620196 0.0000 0.0000 0.0003 0.8176
1378 0.000008049776311 0.0 129.61 -6.181090120625 -6.181090120625 -6.177547902417 -6.163264293890 0.0000 0.0000 0.0003 0.8185
1379 0.000008699646251 0.0 140.73 -6.181308575964 -6.181308575964 -6.177479583424 -6.163189064269 0.0000 0.0000 0.0003 0.8195
1380 0.000009251159268 0.0 151.91 -6.181531410726 -6.181531410726 -6.177416118838 -6.163118280685 0.0000 0.0000 0.0003 0.8205
1381 0.000009914775275 0.0 163.09 -6.181759594160 -6.181759594160 -6.177360114280 -6.163054337526 0.0000 0.0000 0.0003 0.8215
1382 0.000010706892513 0.0 174.25 -6.181994043752 -6.181994043752 -6.177312942391 -6.162998591974 0.0000 0.0000 0.0003 0.8224
1383 0.000011403529364 0.0 185.42 -6.182235554286 -6.182235554286 -6.177274772955 -6.162951438507 0.0000 0.0000 0.0003 0.8234
1384 0.000011938055127 0.0 196.63 -6.182484801142 -6.182484801142 -6.177245183178 -6.162912520167 0.0000 0.0000 0.0003 0.8244
1385 0.000012538932319 0.0 207.92 -6.182742355976 -6.182742355976 -6.177223607343 -6.162881040104 0.0000 0.0000 0.0003 0.8253
1386 0.000013332229381 0.0 219.33 -6.183008586326 -6.183008586326 -6.177209174523 -6.162855996711 0.0000 0.0000 0.0003 0.8263
1387 0.000014116806061 0.0 230.90 -6.183283549688 -6.183283549688 -6.177200608413 -6.162836308133 0.0000 0.0000 0.0003 0.8273
1388 0.000014737136685 0.0 242.67 -6.183567130869 -6.183567130869 -6.177196794304 -6.162821006664 0.0000 0.0000 0.0003 0.8282
1389 0.000015361710207 0.0 254.62 -6.183859093683 -6.183859093683 -6.177197137041 -6.162809319238 0.0000 0.0000 0.0003 0.8292
1390 0.000016160128429 0.0 266.76 -6.184159003413 -6.184159003413 -6.177201265370 -6.162800695688 0.0000 0.0000 0.0003 0.8302
1391 0.000016991240468 0.0 279.06 -6.184466142558 -6.184466142558 -6.177208710514 -6.162794799773 0.0000 0.0000 0.0003 0.8311
1392 0.000017672803735 0.0 291.47 -6.184779557181 -6.184779557181 -6.177219157063 -6.162791490973 0.0000 0.0000 0.0003 0.8321
1393 0.000018328484662 0.0 303.93 -6.185098179885 -6.185098179885 -6.177232803618 -6.162790839140 0.0000 0.0000 0.0003 0.8331
1394 0.000019164637922 0.0 316.36 -6.185420789298 -6.185420789298 -6.177250087004 -6.162793072936 0.0000 0.0000 0.0003 0.8340
1395 0.000020064755404 0.0 328.66 -6.185745892382 -6.185745892382 -6.177271187057 -6.162798490641 0.0000 0.0000 0.0003 0.8350
1396 0.000020770026574 0.0 340.75 -6.186071693093 -6.186071693093 -6.177296047222 -6.162807300343 0.0000 0.0000 0.0003 0.8360
1397 0.000021345463506 0.0 352.52 -6.186396310861 -6.186396310861 -6.177324781834 -6.162819561452 0.0000 0.0000 0.0003 0.8369
1398 0.000022067402452 0.0 363.89 -6.186717792811 -6.186717792811 -6.177357347162 -6.162834968412 0.0000 0.0000 0.0003 0.8379
1399 0.000022929498232 0.0 374.77 -6.187033975717 -6.187033975717 -6.177392776975 -6.162852579489 0.0000 0.0000 0.0003 0.8388
* Physical Quantities at step: 1400
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.18734256929 Hartree a.u.
kinetic energy = 3.56363 Hartree a.u.
electrostatic energy = -7.31867 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.70541 Hartree a.u.
n-l pseudopotential energy = 0.78958 Hartree a.u.
exchange-correlation energy = -2.51646 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-12.78 -7.91 -7.88 -7.41
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.085032
ATOMIC_POSITIONS
Si 0.94488106337605E+01 0.94488099527073E+01 0.98379280625764E+01
H 0.11497564617706E+02 0.11497568715117E+02 0.10303810246035E+02
H 0.94007492283168E+01 0.94007662770566E+01 0.71839055060038E+01
H 0.66473043352454E+01 0.10206133087442E+02 0.10382763706744E+02
H 0.10206145845079E+02 0.66473052442730E+01 0.10382745388409E+02
ATOMIC_VELOCITIES
Si -0.76634961432287E-06 -0.76594878939407E-06 0.13990424405669E-03
H -0.12431246627342E-02 -0.12431253446993E-02 0.33675626656182E-03
H -0.58235458351708E-04 -0.58212482395015E-04 -0.88989646192528E-04
H 0.17588550723983E-02 -0.45102786929874E-03 0.50705016871627E-03
H -0.45101854831725E-03 0.17588254010539E-02 0.50701163950118E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2.58E+00 9.5491E-03
2 4.81E+02 9.2588E-01
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1400 0.000023659889273 0.0 385.16 -6.187342569291 -6.187342569291 -6.177429125805 -6.162870741296 0.0000 0.0000 0.0003 0.8398
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.06s CPU 0.08s WALL ( 14 calls)
1401 0.000024192770046 0.0 395.04 -6.187641258423 -6.187641258423 -6.177463863063 -6.162887009805 0.0000 0.0000 0.0003 0.8408
1402 0.000024748845623 0.0 404.45 -6.187927910391 -6.187927910391 -6.177494159046 -6.162898354621 0.0000 0.0000 0.0003 0.8418
1403 0.000025415946569 0.0 413.46 -6.188200596993 -6.188200596993 -6.177516805476 -6.162901497547 0.0000 0.0000 0.0003 0.8427
1404 0.000026006478858 0.0 422.13 -6.188457486827 -6.188457486827 -6.177528464727 -6.162893303196 0.0000 0.0000 0.0003 0.8437
1405 0.000026437346045 0.0 430.54 -6.188697054846 -6.188697054846 -6.177526721208 -6.162871450425 0.0000 0.0000 0.0003 0.8447
1406 0.000026926593206 0.0 438.71 -6.188918224464 -6.188918224464 -6.177510771647 -6.162834927282 0.0000 0.0000 0.0003 0.8456
1407 0.000027624053069 0.0 446.62 -6.189120390384 -6.189120390384 -6.177481339696 -6.162784316793 0.0000 0.0000 0.0003 0.8466
1408 0.000028334746500 0.0 454.22 -6.189303314623 -6.189303314623 -6.177440368978 -6.162721768320 0.0000 0.0000 0.0003 0.8476
1409 0.000028836753591 0.0 461.43 -6.189467077799 -6.189467077799 -6.177391005728 -6.162650664025 0.0000 0.0000 0.0003 0.8486
1410 0.000029215615647 0.0 468.11 -6.189612161278 -6.189612161278 -6.177337414942 -6.162575102255 0.0000 0.0000 0.0003 0.8495
1411 0.000029653027374 0.0 474.17 -6.189739419090 -6.189739419090 -6.177283925458 -6.162499254659 0.0000 0.0000 0.0003 0.8505
1412 0.000030100269806 0.0 479.50 -6.189849933345 -6.189849933345 -6.177234150413 -6.162426812581 0.0000 0.0000 0.0003 0.8515
1413 0.000030408330124 0.0 484.06 -6.189944808217 -6.189944808217 -6.177190668536 -6.162360536777 0.0000 0.0000 0.0003 0.8525
1414 0.000030625252689 0.0 487.82 -6.190025184951 -6.190025184951 -6.177155197096 -6.162302131571 0.0000 0.0000 0.0003 0.8535
1415 0.000030912455433 0.0 490.80 -6.190092295401 -6.190092295401 -6.177128593688 -6.162252328878 0.0000 0.0000 0.0003 0.8545
1416 0.000031244557108 0.0 493.03 -6.190147359955 -6.190147359955 -6.177110731209 -6.162211061807 0.0000 0.0000 0.0003 0.8554
1417 0.000031455778363 0.0 494.57 -6.190191416461 -6.190191416461 -6.177100756994 -6.162177676143 0.0000 0.0000 0.0003 0.8564
1418 0.000031533565566 0.0 495.50 -6.190225303035 -6.190225303035 -6.177097638680 -6.162151182176 0.0000 0.0000 0.0003 0.8574
1419 0.000031604343569 0.0 495.85 -6.190249790807 -6.190249790807 -6.177100420051 -6.162130524992 0.0000 0.0000 0.0003 0.8584
1420 0.000031677609292 0.0 495.68 -6.190265564934 -6.190265564934 -6.177108091269 -6.162114710792 0.0000 0.0000 0.0003 0.8594
1421 0.000031650396080 0.0 495.04 -6.190273149993 -6.190273149993 -6.177119696543 -6.162102910345 0.0000 0.0000 0.0003 0.8604
1422 0.000031537318305 0.0 493.94 -6.190272826173 -6.190272826173 -6.177134565628 -6.162094461133 0.0000 0.0000 0.0003 0.8614
1423 0.000031481730738 0.0 492.38 -6.190264742751 -6.190264742751 -6.177152382175 -6.162088925494 0.0000 0.0000 0.0003 0.8624
1424 0.000031524703239 0.0 490.36 -6.190249032348 -6.190249032348 -6.177173000102 -6.162086138704 0.0000 0.0000 0.0003 0.8634
1425 0.000031545058407 0.0 487.86 -6.190225660193 -6.190225660193 -6.177196266745 -6.162086092489 0.0000 0.0000 0.0003 0.8644
1426 0.000031465614336 0.0 484.84 -6.190194424630 -6.190194424630 -6.177222261585 -6.162088968117 0.0000 0.0000 0.0003 0.8654
1427 0.000031329361790 0.0 481.26 -6.190154897692 -6.190154897692 -6.177251209333 -6.162094974117 0.0000 0.0000 0.0003 0.8664
1428 0.000031143851376 0.0 477.06 -6.190106627152 -6.190106627152 -6.177283333925 -6.162104356345 0.0000 0.0000 0.0003 0.8674
1429 0.000030853139685 0.0 472.20 -6.190049072718 -6.190049072718 -6.177318619186 -6.162117186663 0.0000 0.0000 0.0003 0.8684
1430 0.000030487884914 0.0 466.63 -6.189981549311 -6.189981549311 -6.177356784325 -6.162133188065 0.0000 0.0000 0.0003 0.8694
1431 0.000030160205050 0.0 460.34 -6.189903215437 -6.189903215437 -6.177397055995 -6.162151511287 0.0000 0.0000 0.0003 0.8705
1432 0.000029897475864 0.0 453.33 -6.189813241759 -6.189813241759 -6.177437886099 -6.162170617463 0.0000 0.0000 0.0003 0.8715
1433 0.000029609217854 0.0 445.68 -6.189710941235 -6.189710941235 -6.177476910473 -6.162188267848 0.0000 0.0000 0.0003 0.8725
1434 0.000029239562855 0.0 437.48 -6.189595694985 -6.189595694985 -6.177511145063 -6.162201565438 0.0000 0.0000 0.0003 0.8735
1435 0.000028841879327 0.0 428.86 -6.189466998731 -6.189466998731 -6.177537373578 -6.162207266347 0.0000 0.0000 0.0003 0.8745
1436 0.000028455414492 0.0 419.96 -6.189324622351 -6.189324622351 -6.177552509139 -6.162202263665 0.0000 0.0000 0.0003 0.8755
1437 0.000028025856403 0.0 410.94 -6.189168761609 -6.189168761609 -6.177554094230 -6.162184166281 0.0000 0.0000 0.0003 0.8765
1438 0.000027528086499 0.0 401.92 -6.189000005800 -6.189000005800 -6.177540890884 -6.162151766819 0.0000 0.0000 0.0003 0.8776
1439 0.000027039923653 0.0 392.97 -6.188819301684 -6.188819301684 -6.177513280625 -6.162105369510 0.0000 0.0000 0.0003 0.8786
1440 0.000026631865919 0.0 384.13 -6.188627976121 -6.188627976121 -6.177473180922 -6.162046819060 0.0000 0.0000 0.0003 0.8796
1441 0.000026289413742 0.0 375.19 -6.188427839601 -6.188427839601 -6.177430244721 -6.161985784962 0.0000 0.0000 0.0003 0.8806
1442 0.000025943164213 0.0 364.75 -6.188220832023 -6.188220832023 -6.177429479840 -6.161967385190 0.0000 0.0000 0.0003 0.8817
1443 0.000025383449679 0.0 350.43 -6.188007773883 -6.188007773883 -6.177545761961 -6.162066837885 0.0000 0.0000 0.0003 0.8827
1444 0.000024268249924 0.0 330.24 -6.187788024853 -6.187788024853 -6.177842160861 -6.162347794924 0.0000 0.0000 0.0003 0.8837
1445 0.000022441565956 0.0 303.71 -6.187559598854 -6.187559598854 -6.178339380086 -6.162831416361 0.0000 0.0000 0.0003 0.8847
1446 0.000020125819658 0.0 272.95 -6.187319439187 -6.187319439187 -6.178987339639 -6.163467660673 0.0000 0.0000 0.0003 0.8858
1447 0.000017752823792 0.0 242.97 -6.187063793294 -6.187063793294 -6.179654724123 -6.164124867736 0.0000 0.0000 0.0003 0.8868
1448 0.000015764181123 0.0 220.69 -6.186788834212 -6.186788834212 -6.180154607273 -6.164615465771 0.0000 0.0000 0.0003 0.8878
1449 0.000014575943107 0.0 212.44 -6.186491608769 -6.186491608769 -6.180307400758 -6.164758923262 0.0000 0.0000 0.0003 0.8888
1450 0.000014499478573 0.0 221.20 -6.186170973090 -6.186170973090 -6.180015869602 -6.164456939778 0.0000 0.0000 0.0003 0.8898
1451 0.000015553827968 0.0 244.90 -6.185828117826 -6.185828117826 -6.179311595890 -6.163740302418 0.0000 0.0000 0.0003 0.8909
1452 0.000017371716776 0.0 277.00 -6.185466539654 -6.185466539654 -6.178344474130 -6.162758705582 0.0000 0.0000 0.0003 0.8919
1453 0.000019338698809 0.0 309.03 -6.185091791617 -6.185091791617 -6.177321108026 -6.161719162634 0.0000 0.0000 0.0003 0.8929
1454 0.000020861732968 0.0 333.73 -6.184710841111 -6.184710841111 -6.176427347275 -6.160808292018 0.0000 0.0000 0.0003 0.8939
1455 0.000021577057573 0.0 347.09 -6.184331211924 -6.184331211924 -6.175773996756 -6.160137711774 0.0000 0.0000 0.0003 0.8950
1456 0.000021396665937 0.0 348.80 -6.183960012081 -6.183960012081 -6.175383413424 -6.159730422277 0.0000 0.0000 0.0003 0.8960
1457 0.000020495065444 0.0 341.35 -6.183603194646 -6.183603194646 -6.175209470777 -6.159540627171 0.0000 0.0000 0.0003 0.8970
1458 0.000019275073762 0.0 328.61 -6.183265150271 -6.183265150271 -6.175170572475 -6.159486679340 0.0000 0.0000 0.0003 0.8980
1459 0.000018189003022 0.0 314.43 -6.182948494786 -6.182948494786 -6.175182948686 -6.159484521879 0.0000 0.0000 0.0003 0.8990
1460 0.000017473408352 0.0 300.79 -6.182654058391 -6.182654058391 -6.175203386546 -6.159490729422 0.0000 0.0000 0.0003 0.9001
1461 0.000017012389229 0.0 287.90 -6.182382122804 -6.182382122804 -6.175226860287 -6.159500362764 0.0000 0.0000 0.0003 0.9011
1462 0.000016541141479 0.0 275.77 -6.182132740986 -6.182132740986 -6.175252936295 -6.159513217761 0.0000 0.0000 0.0003 0.9021
1463 0.000015971887881 0.0 264.42 -6.181905831837 -6.181905831837 -6.175280906922 -6.159528638378 0.0000 0.0000 0.0003 0.9031
1464 0.000015352985485 0.0 253.25 -6.181701059145 -6.181701059145 -6.175325372775 -6.159561154486 0.0000 0.0000 0.0003 0.9042
1465 0.000014602406015 0.0 240.26 -6.181517355412 -6.181517355412 -6.175436869201 -6.159661424189 0.0000 0.0000 0.0003 0.9052
1466 0.000013480966609 0.0 222.88 -6.181352448393 -6.181352448393 -6.175679285410 -6.159893727346 0.0000 0.0000 0.0003 0.9062
1467 0.000011893690041 0.0 199.75 -6.181203108832 -6.181203108832 -6.176086955556 -6.160292739571 0.0000 0.0000 0.0003 0.9072
1468 0.000010038854850 0.0 171.92 -6.181065364386 -6.181065364386 -6.176633687482 -6.160832323998 0.0000 0.0000 0.0003 0.9082
1469 0.000008174614158 0.0 143.64 -6.180934944521 -6.180934944521 -6.177213996545 -6.161406862231 0.0000 0.0000 0.0003 0.9093
1470 0.000006525541815 0.0 121.60 -6.180807939936 -6.180807939936 -6.177660134349 -6.161848239964 0.0000 0.0000 0.0003 0.9103
1471 0.000005500539199 0.0 112.54 -6.180681697455 -6.180681697455 -6.177802729507 -6.161986211211 0.0000 0.0000 0.0003 0.9113
1472 0.000005577943285 0.0 119.96 -6.180555304218 -6.180555304218 -6.177549557534 -6.161727361796 0.0000 0.0000 0.0003 0.9123
1473 0.000006791464800 0.0 142.24 -6.180429742657 -6.180429742657 -6.176935280596 -6.161105565840 0.0000 0.0000 0.0003 0.9133
1474 0.000008650981637 0.0 173.15 -6.180307772669 -6.180307772669 -6.176108288282 -6.160269139773 0.0000 0.0000 0.0003 0.9143
1475 0.000010586601406 0.0 204.71 -6.180193631614 -6.180193631614 -6.175262767543 -6.159412618454 0.0000 0.0000 0.0003 0.9153
1476 0.000012176746810 0.0 230.49 -6.180092358883 -6.180092358883 -6.174558963540 -6.158696791901 0.0000 0.0000 0.0003 0.9163
1477 0.000013117968260 0.0 247.49 -6.180008973044 -6.180008973044 -6.174075150997 -6.158200587029 0.0000 0.0000 0.0003 0.9174
1478 0.000013371610841 0.0 256.21 -6.179947955604 -6.179947955604 -6.173805727497 -6.157918847974 0.0000 0.0000 0.0003 0.9184
1479 0.000013259555776 0.0 259.46 -6.179912793284 -6.179912793284 -6.173689355114 -6.157790243633 0.0000 0.0000 0.0003 0.9194
1480 0.000013195553681 0.0 260.86 -6.179905678853 -6.179905678853 -6.173644092491 -6.157732594060 0.0000 0.0000 0.0003 0.9204
1481 0.000013391328919 0.0 262.70 -6.179927381349 -6.179927381349 -6.173617484555 -6.157693266270 0.0000 0.0000 0.0003 0.9214
1482 0.000013803043651 0.0 265.45 -6.179978111614 -6.179978111614 -6.173598425370 -6.157661165513 0.0000 0.0000 0.0003 0.9224
1483 0.000014263202836 0.0 269.18 -6.180057825828 -6.180057825828 -6.173585800420 -6.157635299431 0.0000 0.0000 0.0003 0.9234
1484 0.000014676482009 0.0 273.89 -6.180166199596 -6.180166199596 -6.173578586744 -6.157614693352 0.0000 0.0000 0.0003 0.9244
1485 0.000015057270723 0.0 279.59 -6.180302502031 -6.180302502031 -6.173575937943 -6.157598438735 0.0000 0.0000 0.0003 0.9254
1486 0.000015443312417 0.0 286.26 -6.180465709760 -6.180465709760 -6.173577239452 -6.157585835916 0.0000 0.0000 0.0003 0.9264
1487 0.000015842776389 0.0 293.86 -6.180654558696 -6.180654558696 -6.173582072306 -6.157576411747 0.0000 0.0000 0.0003 0.9274
1488 0.000016272551530 0.0 302.32 -6.180867515252 -6.180867515252 -6.173590234718 -6.157569903815 0.0000 0.0000 0.0003 0.9284
1489 0.000016810661052 0.0 311.57 -6.181102732056 -6.181102732056 -6.173601777013 -6.157566244020 0.0000 0.0000 0.0003 0.9294
1490 0.000017541687687 0.0 321.50 -6.181358079187 -6.181358079187 -6.173616919378 -6.157565531929 0.0000 0.0000 0.0003 0.9304
1491 0.000018420243332 0.0 331.98 -6.181631196307 -6.181631196307 -6.173635843744 -6.157567963850 0.0000 0.0000 0.0003 0.9314
1492 0.000019277265288 0.0 342.91 -6.181919547507 -6.181919547507 -6.173658647374 -6.157573780440 0.0000 0.0000 0.0003 0.9325
1493 0.000020014855218 0.0 354.16 -6.182220319497 -6.182220319497 -6.173685322193 -6.157583051518 0.0000 0.0000 0.0003 0.9335
1494 0.000020699665835 0.0 365.59 -6.182530471302 -6.182530471302 -6.173715696077 -6.157595524229 0.0000 0.0000 0.0003 0.9345
1495 0.000021399445957 0.0 377.09 -6.182846851971 -6.182846851971 -6.173749113119 -6.157610466482 0.0000 0.0000 0.0003 0.9355
1496 0.000022054633770 0.0 388.58 -6.183166256933 -6.183166256933 -6.173784137730 -6.157626498360 0.0000 0.0000 0.0003 0.9365
1497 0.000022657432921 0.0 400.01 -6.183485431596 -6.183485431596 -6.173818633101 -6.157641490113 0.0000 0.0000 0.0003 0.9375
1498 0.000023390166592 0.0 411.34 -6.183801156648 -6.183801156648 -6.173849994888 -6.157652656237 0.0000 0.0000 0.0003 0.9385
1499 0.000024348617818 0.0 422.57 -6.184110373438 -6.184110373438 -6.173875130731 -6.157656810364 0.0000 0.0000 0.0003 0.9395
* Physical Quantities at step: 1500
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.18441032537 Hartree a.u.
kinetic energy = 3.74448 Hartree a.u.
electrostatic energy = -7.42404 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.75601 Hartree a.u.
n-l pseudopotential energy = 0.83603 Hartree a.u.
exchange-correlation energy = -2.58486 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-13.11 -8.19 -8.17 -7.39
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.113513
ATOMIC_POSITIONS
Si 0.94486649969980E+01 0.94486639070724E+01 0.98864845137665E+01
H 0.11353999564790E+02 0.11354002225063E+02 0.10365546055289E+02
H 0.93754623019504E+01 0.93754886590252E+01 0.72316752144392E+01
H 0.68655344986878E+01 0.10156312510285E+02 0.10373088904156E+02
H 0.10156325436428E+02 0.68655388164033E+01 0.10373074052060E+02
ATOMIC_VELOCITIES
Si 0.98003182791295E-05 0.97962772427351E-05 0.15456046451479E-03
H 0.10485534249030E-02 0.10485559772061E-02 -0.13334288612443E-02
H -0.54095217487116E-04 -0.54077486492665E-04 0.52903712583069E-04
H -0.17810627446084E-02 0.49673362711583E-03 -0.14512584038756E-03
H 0.49672551359653E-03 -0.17809805079773E-02 -0.14542613580221E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2.62E+01 1.0193E-02
2 5.36E+02 8.6940E-01
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1500 0.000025311306446 0.0 433.74 -6.184410325375 -6.184410325375 -6.173890690790 -6.157650825108 0.0000 0.0000 0.0003 0.9405
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.07s CPU 0.08s WALL ( 15 calls)
1501 0.000026070988046 0.0 444.85 -6.184698575344 -6.184698575344 -6.173893902321 -6.157632134616 0.0000 0.0000 0.0003 0.9415
1502 0.000026764183895 0.0 455.90 -6.184973050239 -6.184973050239 -6.173883424783 -6.157599261240 0.0000 0.0000 0.0003 0.9426
1503 0.000027575466663 0.0 466.83 -6.185232107701 -6.185232107701 -6.173859400285 -6.157552163598 0.0000 0.0000 0.0003 0.9436
1504 0.000028360586888 0.0 477.56 -6.185474646780 -6.185474646780 -6.173823231891 -6.157492393366 0.0000 0.0000 0.0003 0.9446
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1506 0.000029407414852 0.0 497.89 -6.185907874872 -6.185907874872 -6.173726384662 -6.157347244471 0.0000 0.0000 0.0003 0.9466
1507 0.000030126426519 0.0 507.18 -6.186098364988 -6.186098364988 -6.173673983290 -6.157269725071 0.0000 0.0000 0.0003 0.9476
1508 0.000030953563007 0.0 515.71 -6.186271931408 -6.186271931408 -6.173624076695 -6.157194116028 0.0000 0.0000 0.0003 0.9487
1509 0.000031538954667 0.0 523.41 -6.186429197928 -6.186429197928 -6.173579348153 -6.157123485797 0.0000 0.0000 0.0003 0.9497
1510 0.000031889265583 0.0 530.23 -6.186570902467 -6.186570902467 -6.173541897931 -6.157059966726 0.0000 0.0000 0.0003 0.9507
1511 0.000032280643212 0.0 536.15 -6.186697787806 -6.186697787806 -6.173513043625 -6.157004641232 0.0000 0.0000 0.0003 0.9518
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1513 0.000032847374927 0.0 545.37 -6.186910431905 -6.186910431905 -6.173481036135 -6.156918987684 0.0000 0.0000 0.0003 0.9538
1514 0.000032798502842 0.0 548.79 -6.186997582256 -6.186997582256 -6.173476356328 -6.156887434872 0.0000 0.0000 0.0003 0.9549
1515 0.000032892953158 0.0 551.47 -6.187072639209 -6.187072639209 -6.173478258200 -6.156862114117 0.0000 0.0000 0.0003 0.9559
1516 0.000033166105093 0.0 553.45 -6.187136056204 -6.187136056204 -6.173485765301 -6.156842047741 0.0000 0.0000 0.0003 0.9569
1517 0.000033273107044 0.0 554.80 -6.187188177594 -6.187188177594 -6.173497634772 -6.156826369679 0.0000 0.0000 0.0003 0.9580
1518 0.000033136013574 0.0 555.55 -6.187229156680 -6.187229156680 -6.173513064303 -6.156814385798 0.0000 0.0000 0.0003 0.9590
1519 0.000033087425724 0.0 555.67 -6.187258952516 -6.187258952516 -6.173531835643 -6.156805575228 0.0000 0.0000 0.0003 0.9601
1520 0.000033215950434 0.0 555.18 -6.187277494239 -6.187277494239 -6.173553741971 -6.156799673123 0.0000 0.0000 0.0004 0.9611
1521 0.000033159573321 0.0 554.07 -6.187284639383 -6.187284639383 -6.173578338178 -6.156796627473 0.0000 0.0000 0.0004 0.9622
1522 0.000032765109556 0.0 552.32 -6.187280023429 -6.187280023429 -6.173605510464 -6.156796509698 0.0000 0.0000 0.0004 0.9632
1523 0.000032392810524 0.0 549.86 -6.187263071023 -6.187263071023 -6.173635732619 -6.156799467813 0.0000 0.0000 0.0004 0.9643
1524 0.000032308328134 0.0 546.64 -6.187233161273 -6.187233161273 -6.173669416815 -6.156805686121 0.0000 0.0000 0.0004 0.9653
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1526 0.000031919521835 0.0 537.80 -6.187131554291 -6.187131554291 -6.173745763006 -6.156827742038 0.0000 0.0000 0.0004 0.9675
1527 0.000031485369230 0.0 532.12 -6.187058010770 -6.187058010770 -6.173787180753 -6.156842551708 0.0000 0.0000 0.0004 0.9685
1528 0.000031198019184 0.0 525.58 -6.186967960761 -6.186967960761 -6.173829377871 -6.156858252278 0.0000 0.0000 0.0004 0.9696
1529 0.000030899655120 0.0 518.24 -6.186860484466 -6.186860484466 -6.173870066712 -6.156872758566 0.0000 0.0000 0.0004 0.9707
1530 0.000030342941664 0.0 510.18 -6.186734792744 -6.186734792744 -6.173906321266 -6.156883433399 0.0000 0.0000 0.0004 0.9717
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1532 0.000029275929339 0.0 492.30 -6.186425821145 -6.186425821145 -6.173954063981 -6.156881147606 0.0000 0.0000 0.0004 0.9739
1533 0.000029007576792 0.0 482.70 -6.186241870798 -6.186241870798 -6.173960367996 -6.156862820082 0.0000 0.0000 0.0004 0.9749
1534 0.000028573804133 0.0 472.81 -6.186038535824 -6.186038535824 -6.173952490757 -6.156830938593 0.0000 0.0000 0.0004 0.9760
1535 0.000027956479690 0.0 462.68 -6.185816328823 -6.185816328823 -6.173930415725 -6.156785521558 0.0000 0.0000 0.0004 0.9771
1536 0.000027408733183 0.0 452.32 -6.185576121758 -6.185576121758 -6.173895875855 -6.156728064173 0.0000 0.0000 0.0004 0.9782
1537 0.000026970469016 0.0 441.70 -6.185319300965 -6.185319300965 -6.173851688254 -6.156661359547 0.0000 0.0000 0.0004 0.9793
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1539 0.000025700042547 0.0 419.55 -6.184763259448 -6.184763259448 -6.173748471716 -6.156515104052 0.0000 0.0000 0.0004 0.9814
1540 0.000025039612355 0.0 407.90 -6.184468059088 -6.184468059088 -6.173697077907 -6.156443058000 0.0000 0.0000 0.0004 0.9825
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1542 0.000023938345125 0.0 383.42 -6.183854661210 -6.183854661210 -6.173609319786 -6.156315576573 0.0000 0.0000 0.0004 0.9847
1543 0.000023133127599 0.0 370.66 -6.183541235041 -6.183541235041 -6.173575657158 -6.156263251675 0.0000 0.0000 0.0004 0.9858
1544 0.000022251131357 0.0 357.65 -6.183226210260 -6.183226210260 -6.173549461551 -6.156219125272 0.0000 0.0000 0.0004 0.9869
1545 0.000021461077371 0.0 344.46 -6.182911576364 -6.182911576364 -6.173530466387 -6.156182775952 0.0000 0.0000 0.0004 0.9879
1546 0.000020693059692 0.0 331.19 -6.182599308703 -6.182599308703 -6.173517826223 -6.156153437125 0.0000 0.0000 0.0004 0.9890
1547 0.000019827600450 0.0 317.95 -6.182291199334 -6.182291199334 -6.173510519089 -6.156130209824 0.0000 0.0000 0.0004 0.9901
1548 0.000018952491443 0.0 304.81 -6.181988621024 -6.181988621024 -6.173507649616 -6.156112109639 0.0000 0.0000 0.0004 0.9912
1549 0.000018215933123 0.0 291.64 -6.181692754395 -6.181692754395 -6.173514784522 -6.156104555072 0.0000 0.0000 0.0004 0.9923
1550 0.000017539556772 0.0 277.93 -6.181404540551 -6.181404540551 -6.173549236621 -6.156124953644 0.0000 0.0000 0.0004 0.9934
1551 0.000016685401560 0.0 263.03 -6.181124404437 -6.181124404437 -6.173632602387 -6.156195186006 0.0000 0.0000 0.0004 0.9945
1552 0.000015565950880 0.0 246.46 -6.180852087621 -6.180852087621 -6.173780929435 -6.156331462556 0.0000 0.0000 0.0004 0.9956
1553 0.000014291743523 0.0 228.20 -6.180586841735 -6.180586841735 -6.173997452945 -6.156536995791 0.0000 0.0000 0.0004 0.9967
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1556 0.000010114431528 0.0 174.28 -6.179823069422 -6.179823069422 -6.174779023980 -6.157291752388 0.0000 0.0000 0.0004 0.9999
1557 0.000009048871301 0.0 163.12 -6.179574889188 -6.179574889188 -6.174906962993 -6.157412066506 0.0000 0.0000 0.0004 1.0010
1558 0.000008401722862 0.0 158.29 -6.179327854289 -6.179327854289 -6.174883411516 -6.157380892702 0.0000 0.0000 0.0004 1.0021
1559 0.000008095241426 0.0 160.00 -6.179081185973 -6.179081185973 -6.174694846566 -6.157184454382 0.0000 0.0000 0.0004 1.0032
1560 0.000008097812898 0.0 166.95 -6.178834374776 -6.178834374776 -6.174365841862 -6.156847054208 0.0000 0.0000 0.0004 1.0042
1561 0.000008377802209 0.0 176.69 -6.178587140364 -6.178587140364 -6.173951373045 -6.156423493503 0.0000 0.0000 0.0004 1.0053
1562 0.000008728180731 0.0 186.37 -6.178339551543 -6.178339551543 -6.173518754100 -6.155981223585 0.0000 0.0000 0.0004 1.0064
1563 0.000008937327463 0.0 193.53 -6.178092054975 -6.178092054975 -6.173127765959 -6.155580303124 0.0000 0.0000 0.0004 1.0075
1564 0.000009001582945 0.0 196.69 -6.177845345682 -6.177845345682 -6.172816665741 -6.155259159794 0.0000 0.0000 0.0004 1.0086
1565 0.000008953732026 0.0 195.48 -6.177600124748 -6.177600124748 -6.172597288703 -6.155029810248 0.0000 0.0000 0.0004 1.0096
1566 0.000008684408351 0.0 190.51 -6.177357124927 -6.177357124927 -6.172458759268 -6.154881696032 0.0000 0.0000 0.0004 1.0107
1567 0.000008152064393 0.0 182.99 -6.177117309479 -6.177117309479 -6.172376243322 -6.154790185603 0.0000 0.0000 0.0004 1.0118
1568 0.000007559942849 0.0 174.38 -6.176881723152 -6.176881723152 -6.172319679009 -6.154725106569 0.0000 0.0000 0.0004 1.0129
1569 0.000007117098371 0.0 165.88 -6.176651291880 -6.176651291880 -6.172264589827 -6.154661798167 0.0000 0.0000 0.0004 1.0139
1570 0.000006783876695 0.0 157.93 -6.176426923334 -6.176426923334 -6.172203338029 -6.154592645345 0.0000 0.0000 0.0004 1.0150
1571 0.000006425763456 0.0 150.45 -6.176209830974 -6.176209830974 -6.172139167654 -6.154521000267 0.0000 0.0000 0.0004 1.0161
1572 0.000006075290945 0.0 143.38 -6.176001540179 -6.176001540179 -6.172075641496 -6.154450370125 0.0000 0.0000 0.0004 1.0171
1573 0.000005830172942 0.0 136.68 -6.175803623087 -6.175803623087 -6.172015824177 -6.154383701781 0.0000 0.0000 0.0004 1.0182
1574 0.000005605054569 0.0 130.32 -6.175617534780 -6.175617534780 -6.171961738319 -6.154323084910 0.0000 0.0000 0.0004 1.0193
1575 0.000005251649538 0.0 124.32 -6.175444713669 -6.175444713669 -6.171914452868 -6.154269718484 0.0000 0.0000 0.0004 1.0203
1576 0.000004834908504 0.0 118.71 -6.175286670188 -6.175286670188 -6.171874505163 -6.154224055305 0.0000 0.0000 0.0004 1.0214
1577 0.000004528825151 0.0 113.55 -6.175144757135 -6.175144757135 -6.171841893304 -6.154185897746 0.0000 0.0000 0.0004 1.0225
1578 0.000004324129468 0.0 108.89 -6.175020028777 -6.175020028777 -6.171815989274 -6.154154602593 0.0000 0.0000 0.0004 1.0235
1579 0.000004091649511 0.0 104.80 -6.174913287113 -6.174913287113 -6.171795799073 -6.154129277463 0.0000 0.0000 0.0004 1.0246
1580 0.000003863623545 0.0 101.34 -6.174825298630 -6.174825298630 -6.171780519810 -6.154109056772 0.0000 0.0000 0.0004 1.0256
1581 0.000003781446295 0.0 98.54 -6.174756637458 -6.174756637458 -6.171769500902 -6.154093115857 0.0000 0.0000 0.0004 1.0267
1582 0.000003819729184 0.0 96.43 -6.174707595314 -6.174707595314 -6.171762067944 -6.154080771477 0.0000 0.0000 0.0004 1.0277
1583 0.000003808900508 0.0 95.02 -6.174678147893 -6.174678147893 -6.171757529968 -6.154071467055 0.0000 0.0000 0.0003 1.0288
1584 0.000003717116089 0.0 94.32 -6.174668176961 -6.174668176961 -6.171755573758 -6.154064885892 0.0000 0.0000 0.0003 1.0298
1585 0.000003676758505 0.0 94.30 -6.174677435707 -6.174677435707 -6.171756236309 -6.154060898140 0.0000 0.0000 0.0003 1.0309
1586 0.000003740109118 0.0 94.91 -6.174705420731 -6.174705420731 -6.171759608547 -6.154059509726 0.0000 0.0000 0.0003 1.0319
1587 0.000003820310278 0.0 96.11 -6.174751339375 -6.174751339375 -6.171765730880 -6.154060817542 0.0000 0.0000 0.0003 1.0330
1588 0.000003899400275 0.0 97.84 -6.174814211634 -6.174814211634 -6.171774734621 -6.154064943383 0.0000 0.0000 0.0003 1.0340
1589 0.000004078728292 0.0 100.03 -6.174892975313 -6.174892975313 -6.171786843309 -6.154071985322 0.0000 0.0000 0.0003 1.0351
1590 0.000004385900025 0.0 102.60 -6.174986375226 -6.174986375226 -6.171801989737 -6.154081827864 0.0000 0.0000 0.0003 1.0361
1591 0.000004705510658 0.0 105.52 -6.175092915996 -6.175092915996 -6.171819576970 -6.154093971804 0.0000 0.0000 0.0003 1.0371
1592 0.000004957796777 0.0 108.74 -6.175210962940 -6.175210962940 -6.171838534947 -6.154107411427 0.0000 0.0000 0.0003 1.0382
1593 0.000005198418527 0.0 112.24 -6.175338901237 -6.175338901237 -6.171857387378 -6.154120600667 0.0000 0.0000 0.0003 1.0392
1594 0.000005469812779 0.0 116.05 -6.175475112378 -6.175475112378 -6.171874065008 -6.154131413751 0.0000 0.0000 0.0003 1.0402
1595 0.000005710227479 0.0 120.20 -6.175617993038 -6.175617993038 -6.171885972143 -6.154137301252 0.0000 0.0000 0.0003 1.0413
1596 0.000005909435607 0.0 124.76 -6.175766010197 -6.175766010197 -6.171890410170 -6.154135556842 0.0000 0.0000 0.0003 1.0423
1597 0.000006205053017 0.0 129.78 -6.175917870589 -6.175917870589 -6.171885131608 -6.154123774702 0.0000 0.0000 0.0003 1.0433
1598 0.000006691190599 0.0 135.31 -6.176072554414 -6.176072554414 -6.171868563009 -6.154100264041 0.0000 0.0000 0.0003 1.0443
1599 0.000007261383451 0.0 141.37 -6.176229316796 -6.176229316796 -6.171840015167 -6.154064417078 0.0000 0.0000 0.0003 1.0454
* Physical Quantities at step: 1600
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.17638766086 Hartree a.u.
kinetic energy = 3.49376 Hartree a.u.
electrostatic energy = -7.27323 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.68560 Hartree a.u.
n-l pseudopotential energy = 0.77536 Hartree a.u.
exchange-correlation energy = -2.48668 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-12.67 -7.84 -7.83 -7.19
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.146300
ATOMIC_POSITIONS
Si 0.94496062536741E+01 0.94496051352330E+01 0.99436058057064E+01
H 0.11582490209746E+02 0.11582491936732E+02 0.10250103538668E+02
H 0.93424450972460E+01 0.93424829371361E+01 0.72820361270446E+01
H 0.65446517321229E+01 0.10250726486664E+02 0.10334611023413E+02
H 0.10250744537270E+02 0.65446510567494E+01 0.10334642570844E+02
ATOMIC_VELOCITIES
Si -0.34126323431027E-05 -0.34130302395408E-05 0.23974132211141E-03
H -0.47619730822068E-03 -0.47619695616785E-03 0.40804148655010E-03
H -0.18357271559383E-03 -0.18357178336453E-03 0.24011049201744E-03
H 0.95381648636580E-03 -0.21379716828779E-03 -0.61728130233835E-03
H -0.21380467530641E-03 0.95381715142756E-03 -0.61758230971903E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.26E+01 1.2666E-02
2 1.82E+02 1.2434E+00
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1600 0.000007765853131 0.0 147.97 -6.176387660859 -6.176387660859 -6.171800000028 -6.154016870000 0.0000 0.0000 0.0003 1.0464
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.07s CPU 0.09s WALL ( 16 calls)
1601 0.000008222897008 0.0 155.05 -6.176547433342 -6.176547433342 -6.171750452785 -6.153959515575 0.0000 0.0000 0.0003 1.0474
1602 0.000008734902356 0.0 162.52 -6.176708824862 -6.176708824862 -6.171694372963 -6.153895230054 0.0000 0.0000 0.0003 1.0484
1603 0.000009287149296 0.0 170.30 -6.176872252860 -6.176872252860 -6.171635142063 -6.153827393052 0.0000 0.0000 0.0003 1.0494
1604 0.000009775945306 0.0 178.29 -6.177038295896 -6.177038295896 -6.171576087251 -6.153759423249 0.0000 0.0000 0.0003 1.0505
1605 0.000010208436009 0.0 186.42 -6.177207654358 -6.177207654358 -6.171520241496 -6.153694338386 0.0000 0.0000 0.0003 1.0515
1606 0.000010706399340 0.0 194.61 -6.177381123140 -6.177381123140 -6.171470047723 -6.153634454872 0.0000 0.0000 0.0003 1.0525
1607 0.000011311085342 0.0 202.85 -6.177559521024 -6.177559521024 -6.171427047331 -6.153581270240 0.0000 0.0000 0.0003 1.0535
1608 0.000011936344644 0.0 211.12 -6.177743556235 -6.177743556235 -6.171391830065 -6.153535458451 0.0000 0.0000 0.0003 1.0545
1609 0.000012527199683 0.0 219.46 -6.177933790610 -6.177933790610 -6.171364327005 -6.153497003209 0.0000 0.0000 0.0003 1.0555
1610 0.000013110981088 0.0 227.86 -6.178130700470 -6.178130700470 -6.171344105250 -6.153465440903 0.0000 0.0000 0.0003 1.0565
1611 0.000013686866024 0.0 236.38 -6.178334617502 -6.178334617502 -6.171330424428 -6.153440027288 0.0000 0.0000 0.0003 1.0576
1612 0.000014198487184 0.0 245.03 -6.178545654851 -6.178545654851 -6.171322364351 -6.153419892492 0.0000 0.0000 0.0003 1.0586
1613 0.000014647765912 0.0 253.82 -6.178763733203 -6.178763733203 -6.171319106867 -6.153404209355 0.0000 0.0000 0.0003 1.0596
1614 0.000015137234186 0.0 262.76 -6.178988570049 -6.178988570049 -6.171320015469 -6.153392231408 0.0000 0.0000 0.0003 1.0606
1615 0.000015745924042 0.0 271.82 -6.179219763336 -6.179219763336 -6.171324619059 -6.153383401447 0.0000 0.0000 0.0003 1.0616
1616 0.000016430553994 0.0 280.98 -6.179456741115 -6.179456741115 -6.171332504365 -6.153377343292 0.0000 0.0000 0.0003 1.0626
1617 0.000017101010877 0.0 290.20 -6.179698684781 -6.179698684781 -6.171343342266 -6.153373813168 0.0000 0.0000 0.0003 1.0636
1618 0.000017734761960 0.0 299.43 -6.179944632135 -6.179944632135 -6.171357066710 -6.153372764955 0.0000 0.0000 0.0003 1.0646
1619 0.000018354995232 0.0 308.59 -6.180193432853 -6.180193432853 -6.171373737718 -6.153374235841 0.0000 0.0000 0.0003 1.0656
1620 0.000018961123839 0.0 317.61 -6.180443833335 -6.180443833335 -6.171393490905 -6.153378365906 0.0000 0.0000 0.0003 1.0667
1621 0.000019525042168 0.0 326.40 -6.180694410801 -6.180694410801 -6.171416413834 -6.153385278546 0.0000 0.0000 0.0003 1.0677
1622 0.000020047329739 0.0 334.87 -6.180943500306 -6.180943500306 -6.171442424626 -6.153394903065 0.0000 0.0000 0.0003 1.0687
1623 0.000020581546937 0.0 342.95 -6.181189344384 -6.181189344384 -6.171471252580 -6.153406930989 0.0000 0.0000 0.0003 1.0697
1624 0.000021163233455 0.0 350.56 -6.181430164631 -6.181430164631 -6.171502226369 -6.153420674748 0.0000 0.0000 0.0003 1.0707
1625 0.000021737847044 0.0 357.67 -6.181664106454 -6.181664106454 -6.171534029982 -6.153434894580 0.0000 0.0000 0.0003 1.0717
1626 0.000022234034462 0.0 364.28 -6.181889273155 -6.181889273155 -6.171564778381 -6.153447799560 0.0000 0.0000 0.0003 1.0727
1627 0.000022667442748 0.0 370.40 -6.182103773185 -6.182103773185 -6.171592168165 -6.153457093166 0.0000 0.0000 0.0003 1.0737
1628 0.000023097360008 0.0 376.08 -6.182305908449 -6.182305908449 -6.171613706335 -6.153460244208 0.0000 0.0000 0.0003 1.0747
1629 0.000023524569007 0.0 381.37 -6.182494233698 -6.182494233698 -6.171626946093 -6.153454823702 0.0000 0.0000 0.0003 1.0758
1630 0.000023909981700 0.0 386.35 -6.182667475369 -6.182667475369 -6.171629844332 -6.153438843233 0.0000 0.0000 0.0003 1.0768
1631 0.000024271198858 0.0 391.06 -6.182824627872 -6.182824627872 -6.171621307313 -6.153411204532 0.0000 0.0000 0.0003 1.0778
1632 0.000024681824567 0.0 395.51 -6.182965064340 -6.182965064340 -6.171601458045 -6.153371968755 0.0000 0.0000 0.0003 1.0788
1633 0.000025143017992 0.0 399.68 -6.183088543187 -6.183088543187 -6.171571540935 -6.153322390968 0.0000 0.0000 0.0003 1.0798
1634 0.000025554312977 0.0 403.54 -6.183195191515 -6.183195191515 -6.171533798322 -6.153264827219 0.0000 0.0000 0.0003 1.0808
1635 0.000025864152031 0.0 407.01 -6.183285324336 -6.183285324336 -6.171491168296 -6.153202283136 0.0000 0.0000 0.0003 1.0819
1636 0.000026128767732 0.0 410.02 -6.183359544579 -6.183359544579 -6.171446978515 -6.153138049824 0.0000 0.0000 0.0003 1.0829
1637 0.000026381890881 0.0 412.49 -6.183418718317 -6.183418718317 -6.171404338974 -6.153075226989 0.0000 0.0000 0.0003 1.0839
1638 0.000026585793971 0.0 414.38 -6.183463905341 -6.183463905341 -6.171365781446 -6.153016410535 0.0000 0.0000 0.0003 1.0849
1639 0.000026743516248 0.0 415.67 -6.183496163768 -6.183496163768 -6.171333101814 -6.152963421655 0.0000 0.0000 0.0003 1.0859
1640 0.000026918107418 0.0 416.34 -6.183516538825 -6.183516538825 -6.171307345026 -6.152917271547 0.0000 0.0000 0.0003 1.0870
1641 0.000027112117614 0.0 416.41 -6.183526132207 -6.183526132207 -6.171288807073 -6.152878282779 0.0000 0.0000 0.0003 1.0880
1642 0.000027242172373 0.0 415.94 -6.183526048313 -6.183526048313 -6.171277171068 -6.152846249634 0.0000 0.0000 0.0003 1.0890
1643 0.000027273170104 0.0 414.96 -6.183517212650 -6.183517212650 -6.171271754245 -6.152820550238 0.0000 0.0000 0.0003 1.0900
1644 0.000027261828859 0.0 413.52 -6.183500427703 -6.183500427703 -6.171271806721 -6.152800401753 0.0000 0.0000 0.0003 1.0911
1645 0.000027229630826 0.0 411.67 -6.183476408012 -6.183476408012 -6.171276489448 -6.152784965529 0.0000 0.0000 0.0003 1.0921
1646 0.000027118134784 0.0 409.43 -6.183445830094 -6.183445830094 -6.171284970599 -6.152773488243 0.0000 0.0000 0.0003 1.0931
1647 0.000026940621885 0.0 406.83 -6.183409225648 -6.183409225648 -6.171296608747 -6.152765333774 0.0000 0.0000 0.0003 1.0941
1648 0.000026829843296 0.0 403.89 -6.183366942393 -6.183366942393 -6.171311017714 -6.152760001018 0.0000 0.0000 0.0003 1.0952
1649 0.000026845942500 0.0 400.60 -6.183319252729 -6.183319252729 -6.171327918770 -6.152757168776 0.0000 0.0000 0.0003 1.0962
1650 0.000026866477561 0.0 396.97 -6.183266413266 -6.183266413266 -6.171347035879 -6.152756701215 0.0000 0.0000 0.0003 1.0972
1651 0.000026756066342 0.0 392.98 -6.183208570468 -6.183208570468 -6.171368209006 -6.152758591823 0.0000 0.0000 0.0003 1.0983
1652 0.000026534733212 0.0 388.60 -6.183145689415 -6.183145689415 -6.171391508195 -6.152762909852 0.0000 0.0000 0.0003 1.0993
1653 0.000026280593445 0.0 383.78 -6.183077622782 -6.183077622782 -6.171417751535 -6.152770416785 0.0000 0.0000 0.0003 1.1003
1654 0.000025986484278 0.0 378.02 -6.183004174077 -6.183004174077 -6.171461320310 -6.152795536262 0.0000 0.0000 0.0003 1.1014
1655 0.000025585699606 0.0 370.25 -6.182924722457 -6.182924722457 -6.171554267855 -6.152870462044 0.0000 0.0000 0.0003 1.1024
1656 0.000025018599178 0.0 359.44 -6.182837877940 -6.182837877940 -6.171728454634 -6.153027240299 0.0000 0.0000 0.0003 1.1035
1657 0.000024231739557 0.0 345.17 -6.182741634688 -6.182741634688 -6.171998686698 -6.153280892837 0.0000 0.0000 0.0003 1.1045
1658 0.000023189090437 0.0 328.24 -6.182633588092 -6.182633588092 -6.172348392513 -6.153615037582 0.0000 0.0000 0.0003 1.1055
1659 0.000021954709997 0.0 310.90 -6.182511116034 -6.182511116034 -6.172721634154 -6.153973751204 0.0000 0.0000 0.0003 1.1066
1660 0.000020746574025 0.0 296.53 -6.182371596453 -6.182371596453 -6.173030712334 -6.154269055759 0.0000 0.0000 0.0003 1.1076
1661 0.000019879808042 0.0 288.57 -6.182212815282 -6.182212815282 -6.173182508344 -6.154407287822 0.0000 0.0000 0.0003 1.1086
1662 0.000019625275842 0.0 289.09 -6.182033558173 -6.182033558173 -6.173114925608 -6.154325713849 0.0000 0.0000 0.0003 1.1097
1663 0.000020062866040 0.0 297.70 -6.181833817782 -6.181833817782 -6.172824791166 -6.154020672350 0.0000 0.0000 0.0003 1.1107
1664 0.000021009878985 0.0 311.56 -6.181614674643 -6.181614674643 -6.172370861462 -6.153550772182 0.0000 0.0000 0.0003 1.1118
1665 0.000022039093209 0.0 326.45 -6.181378178058 -6.181378178058 -6.171849751012 -6.153012898567 0.0000 0.0000 0.0003 1.1128
1666 0.000022646605689 0.0 338.30 -6.181127446061 -6.181127446061 -6.171358903741 -6.152505046989 0.0000 0.0000 0.0003 1.1138
1667 0.000022585690415 0.0 344.49 -6.180866432202 -6.180866432202 -6.170965951612 -6.152095308576 0.0000 0.0000 0.0003 1.1149
1668 0.000022060063813 0.0 344.33 -6.180599347721 -6.180599347721 -6.170696337484 -6.151809217791 0.0000 0.0000 0.0003 1.1159
1669 0.000021481335415 0.0 338.72 -6.180330139819 -6.180330139819 -6.170538434953 -6.151635028064 0.0000 0.0000 0.0003 1.1170
1670 0.000021085386739 0.0 329.46 -6.180062448085 -6.180062448085 -6.170460783212 -6.151541268134 0.0000 0.0000 0.0003 1.1180
1671 0.000020852559797 0.0 317.81 -6.179799375584 -6.179799375584 -6.170450047797 -6.151514773792 0.0000 0.0000 0.0003 1.1190
1672 0.000020559789288 0.0 303.22 -6.179542018536 -6.179542018536 -6.170537285325 -6.151586958396 0.0000 0.0000 0.0003 1.1201
1673 0.000019775190298 0.0 284.07 -6.179289317976 -6.179289317976 -6.170773354437 -6.151809299850 0.0000 0.0000 0.0003 1.1211
1674 0.000018098276724 0.0 259.42 -6.179038292496 -6.179038292496 -6.171187592006 -6.152211785974 0.0000 0.0000 0.0003 1.1222
1675 0.000015579716252 0.0 230.21 -6.178784582131 -6.178784582131 -6.171757883713 -6.152772502623 0.0000 0.0000 0.0003 1.1232
1676 0.000012758615604 0.0 199.80 -6.178522923032 -6.178522923032 -6.172394187244 -6.153401012384 0.0000 0.0000 0.0003 1.1242
1677 0.000010288708105 0.0 173.70 -6.178247743988 -6.178247743988 -6.172946726026 -6.153946808738 0.0000 0.0000 0.0003 1.1253
1678 0.000008629588894 0.0 157.94 -6.177954256276 -6.177954256276 -6.173247291743 -6.154240862433 0.0000 0.0000 0.0003 1.1263
1679 0.000007979665936 0.0 156.69 -6.177639660704 -6.177639660704 -6.173172082400 -6.154158560383 0.0000 0.0000 0.0003 1.1273
1680 0.000008290339610 0.0 170.27 -6.177303896732 -6.177303896732 -6.172695866653 -6.153673997708 0.0000 0.0000 0.0003 1.1284
1681 0.000009313659394 0.0 194.68 -6.176949751572 -6.176949751572 -6.171906543779 -6.152874691306 0.0000 0.0000 0.0003 1.1294
1682 0.000010684579009 0.0 223.07 -6.176582577316 -6.176582577316 -6.170970720062 -6.151927249117 0.0000 0.0000 0.0003 1.1304
1683 0.000011996942515 0.0 248.29 -6.176209632606 -6.176209632606 -6.170069726463 -6.151013387755 0.0000 0.0000 0.0003 1.1315
1684 0.000012904638170 0.0 265.25 -6.175839064269 -6.175839064269 -6.169340140720 -6.150270310203 0.0000 0.0000 0.0003 1.1325
1685 0.000013224611365 0.0 271.96 -6.175478655018 -6.175478655018 -6.168843886750 -6.149760576108 0.0000 0.0000 0.0003 1.1335
1686 0.000012957057796 0.0 269.32 -6.175134973873 -6.175134973873 -6.168571887604 -6.149475587734 0.0000 0.0000 0.0003 1.1346
1687 0.000012230680915 0.0 260.10 -6.174812973725 -6.174812973725 -6.168468265850 -6.149359729231 0.0000 0.0000 0.0003 1.1356
1688 0.000011272924314 0.0 247.75 -6.174515775368 -6.174515775368 -6.168458121258 -6.149338111625 0.0000 0.0000 0.0003 1.1366
1689 0.000010369330085 0.0 235.16 -6.174244444664 -6.174244444664 -6.168476758460 -6.149345837373 0.0000 0.0000 0.0003 1.1377
1690 0.000009724109182 0.0 223.50 -6.173998478079 -6.173998478079 -6.168497130007 -6.149355638496 0.0000 0.0000 0.0003 1.1387
1691 0.000009301564182 0.0 212.83 -6.173777135611 -6.173777135611 -6.168516987008 -6.149365255251 0.0000 0.0000 0.0003 1.1397
1692 0.000008929994470 0.0 203.20 -6.173579751451 -6.173579751451 -6.168534472061 -6.149372952658 0.0000 0.0000 0.0003 1.1408
1693 0.000008545501311 0.0 194.66 -6.173405556424 -6.173405556424 -6.168547433554 -6.149376591120 0.0000 0.0000 0.0003 1.1418
1694 0.000008185104888 0.0 187.26 -6.173253607253 -6.173253607253 -6.168553641769 -6.149373849230 0.0000 0.0000 0.0003 1.1428
1695 0.000007849772728 0.0 181.07 -6.173122975684 -6.173122975684 -6.168551002777 -6.149362574745 0.0000 0.0000 0.0003 1.1438
1696 0.000007539723107 0.0 176.13 -6.173012998809 -6.173012998809 -6.168538014502 -6.149341205630 0.0000 0.0000 0.0003 1.1449
1697 0.000007336241797 0.0 172.45 -6.172923173247 -6.172923173247 -6.168514115224 -6.149309037695 0.0000 0.0000 0.0003 1.1459
1698 0.000007315320097 0.0 170.01 -6.172853000108 -6.172853000108 -6.168479760013 -6.149266389082 0.0000 0.0000 0.0003 1.1469
1699 0.000007433974012 0.0 168.75 -6.172802092449 -6.172802092449 -6.168436345113 -6.149214640100 0.0000 0.0000 0.0003 1.1479
* Physical Quantities at step: 1700
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.17277036563 Hartree a.u.
kinetic energy = 3.77756 Hartree a.u.
electrostatic energy = -7.43952 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.76430 Hartree a.u.
n-l pseudopotential energy = 0.84831 Hartree a.u.
exchange-correlation energy = -2.59482 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-13.21 -8.33 -8.33 -7.08
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.200348
ATOMIC_POSITIONS
Si 0.94505442187397E+01 0.94505430090458E+01 0.10016841633885E+02
H 0.11328684456364E+02 0.11328687770390E+02 0.10268212549681E+02
H 0.93063950009293E+01 0.93064256687386E+01 0.73331076257324E+01
H 0.68885063609149E+01 0.10165743979731E+02 0.10316150559422E+02
H 0.10165757857788E+02 0.68885093034334E+01 0.10316177363871E+02
ATOMIC_VELOCITIES
Si 0.76668509549349E-05 0.76676442320456E-05 0.21429079483326E-03
H 0.26622611015409E-03 0.26623426250316E-03 -0.72506736543021E-03
H -0.49246434045969E-04 -0.49288549993087E-04 0.30948220204496E-03
H -0.62858846539934E-03 0.18086315776822E-03 -0.97278263994860E-03
H 0.18085398506812E-03 -0.62858836041985E-03 -0.97318127760343E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 5.49E+01 1.4573E-02
2 1.97E+02 1.1755E+00
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1700 0.000007611993348 0.0 168.59 -6.172770365632 -6.172770365632 -6.168386141643 -6.149156086549 0.0000 0.0000 0.0003 1.1489
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.08s CPU 0.10s WALL ( 17 calls)
1701 0.000007848381165 0.0 169.45 -6.172757946122 -6.172757946122 -6.168332064540 -6.149093593249 0.0000 0.0000 0.0003 1.1500
1702 0.000008154382874 0.0 171.19 -6.172764928445 -6.172764928445 -6.168277165394 -6.149030154546 0.0000 0.0000 0.0003 1.1510
1703 0.000008457257053 0.0 173.74 -6.172791310239 -6.172791310239 -6.168224100612 -6.148968458710 0.0000 0.0000 0.0003 1.1520
1704 0.000008690690347 0.0 177.00 -6.172837269753 -6.172837269753 -6.168175085969 -6.148910751293 0.0000 0.0000 0.0003 1.1530
1705 0.000008916876833 0.0 180.93 -6.172903026703 -6.172903026703 -6.168131785798 -6.148858601180 0.0000 0.0000 0.0003 1.1540
1706 0.000009255645362 0.0 185.48 -6.172988583237 -6.172988583237 -6.168095177782 -6.148812835375 0.0000 0.0000 0.0003 1.1550
1707 0.000009725235251 0.0 190.63 -6.173093705266 -6.173093705266 -6.168065508932 -6.148773653399 0.0000 0.0000 0.0003 1.1561
1708 0.000010241355141 0.0 196.37 -6.173218044264 -6.173218044264 -6.168042428466 -6.148740760263 0.0000 0.0000 0.0003 1.1571
1709 0.000010763446937 0.0 202.70 -6.173361250267 -6.173361250267 -6.168025390767 -6.148713622561 0.0000 0.0000 0.0003 1.1581
1710 0.000011327341964 0.0 209.61 -6.173522719203 -6.173522719203 -6.168013752744 -6.148691533195 0.0000 0.0000 0.0003 1.1591
1711 0.000011921340944 0.0 217.08 -6.173701498849 -6.173701498849 -6.168006748915 -6.148673710791 0.0000 0.0000 0.0003 1.1601
1712 0.000012463919376 0.0 225.10 -6.173896500749 -6.173896500749 -6.168003625280 -6.148659456232 0.0000 0.0000 0.0003 1.1611
1713 0.000012944804581 0.0 233.63 -6.174106635740 -6.174106635740 -6.168003859861 -6.148648232493 0.0000 0.0000 0.0003 1.1621
1714 0.000013457380763 0.0 242.61 -6.174330638089 -6.174330638089 -6.168007158237 -6.148639628401 0.0000 0.0000 0.0003 1.1631
1715 0.000014069661321 0.0 251.98 -6.174566951143 -6.174566951143 -6.168013327802 -6.148633362713 0.0000 0.0000 0.0003 1.1641
1716 0.000014750997919 0.0 261.66 -6.174813814225 -6.174813814225 -6.168022178374 -6.148629258606 0.0000 0.0000 0.0003 1.1651
1717 0.000015459113481 0.0 271.57 -6.175069519798 -6.175069519798 -6.168033687922 -6.148627322703 0.0000 0.0000 0.0003 1.1661
1718 0.000016210167107 0.0 281.62 -6.175332288859 -6.175332288859 -6.168047972473 -6.148627645271 0.0000 0.0000 0.0003 1.1671
1719 0.000016996048315 0.0 291.71 -6.175600077160 -6.175600077160 -6.168065102932 -6.148630300225 0.0000 0.0000 0.0003 1.1681
1720 0.000017709394020 0.0 301.73 -6.175870646187 -6.175870646187 -6.168084962219 -6.148635277485 0.0000 0.0000 0.0003 1.1692
1721 0.000018274808794 0.0 311.59 -6.176141814354 -6.176141814354 -6.168107328611 -6.148642434954 0.0000 0.0000 0.0003 1.1702
1722 0.000018786991817 0.0 321.20 -6.176411430720 -6.176411430720 -6.168131863516 -6.148651347838 0.0000 0.0000 0.0003 1.1712
1723 0.000019394813044 0.0 330.48 -6.176677236576 -6.176677236576 -6.168157893159 -6.148661205845 0.0000 0.0000 0.0003 1.1722
1724 0.000020094975409 0.0 339.39 -6.176936841872 -6.176936841872 -6.168184080477 -6.148670690569 0.0000 0.0000 0.0003 1.1732
1725 0.000020755506174 0.0 347.90 -6.177188011140 -6.177188011140 -6.168208527282 -6.148678052762 0.0000 0.0000 0.0003 1.1742
1726 0.000021336095659 0.0 356.02 -6.177428791161 -6.177428791161 -6.168229144338 -6.148681260705 0.0000 0.0000 0.0003 1.1752
1727 0.000021947228856 0.0 363.77 -6.177657343636 -6.177657343636 -6.168243867690 -6.148678156609 0.0000 0.0000 0.0003 1.1762
1728 0.000022632993666 0.0 371.17 -6.177871907411 -6.177871907411 -6.168250717453 -6.148666732234 0.0000 0.0000 0.0003 1.1772
1729 0.000023250678886 0.0 378.25 -6.178071058183 -6.178071058183 -6.168248096862 -6.148645548103 0.0000 0.0000 0.0003 1.1782
1730 0.000023701914827 0.0 385.02 -6.178253818433 -6.178253818433 -6.168235312034 -6.148614022349 0.0000 0.0000 0.0003 1.1792
1731 0.000024110442814 0.0 391.45 -6.178419529653 -6.178419529653 -6.168212882975 -6.148572565129 0.0000 0.0000 0.0003 1.1802
1732 0.000024611526042 0.0 397.50 -6.178567773476 -6.178567773476 -6.168182340799 -6.148522588008 0.0000 0.0000 0.0003 1.1812
1733 0.000025128906375 0.0 403.10 -6.178698427293 -6.178698427293 -6.168145805831 -6.148466306154 0.0000 0.0000 0.0003 1.1822
1734 0.000025537693568 0.0 408.18 -6.178811799583 -6.178811799583 -6.168105887064 -6.148406475351 0.0000 0.0000 0.0003 1.1833
1735 0.000025896707004 0.0 412.67 -6.178908479850 -6.178908479850 -6.168065486784 -6.148345964584 0.0000 0.0000 0.0003 1.1843
1736 0.000026308108816 0.0 416.49 -6.178989156351 -6.178989156351 -6.168027281060 -6.148287376910 0.0000 0.0000 0.0003 1.1853
1737 0.000026662523483 0.0 419.61 -6.179054599044 -6.179054599044 -6.167993196657 -6.148232780425 0.0000 0.0000 0.0003 1.1863
1738 0.000026789950360 0.0 422.01 -6.179105731882 -6.179105731882 -6.167964448671 -6.148183593570 0.0000 0.0000 0.0003 1.1873
1739 0.000026801150499 0.0 423.70 -6.179143643431 -6.179143643431 -6.167941932779 -6.148140634934 0.0000 0.0000 0.0003 1.1883
1740 0.000026931853046 0.0 424.71 -6.179169285787 -6.179169285787 -6.167925991347 -6.148104044491 0.0000 0.0000 0.0003 1.1894
1741 0.000027109900091 0.0 425.06 -6.179183545810 -6.179183545810 -6.167916249670 -6.148073551808 0.0000 0.0000 0.0003 1.1904
1742 0.000027069636612 0.0 424.83 -6.179187277332 -6.179187277332 -6.167911854939 -6.148048599602 0.0000 0.0000 0.0003 1.1914
1743 0.000026838064156 0.0 424.05 -6.179181323239 -6.179181323239 -6.167912104299 -6.148028485414 0.0000 0.0000 0.0003 1.1924
1744 0.000026696382902 0.0 422.78 -6.179166422159 -6.179166422159 -6.167916523262 -6.148012479027 0.0000 0.0000 0.0003 1.1934
1745 0.000026688472940 0.0 421.04 -6.179143181219 -6.179143181219 -6.167924485273 -6.147999933887 0.0000 0.0000 0.0003 1.1945
1746 0.000026566773769 0.0 418.87 -6.179112069517 -6.179112069517 -6.167935140136 -6.147990269493 0.0000 0.0000 0.0003 1.1955
1747 0.000026274661095 0.0 416.31 -6.179073555110 -6.179073555110 -6.167947997135 -6.147983072384 0.0000 0.0000 0.0003 1.1965
1748 0.000026074590140 0.0 413.34 -6.179028030047 -6.179028030047 -6.167963021577 -6.147978065468 0.0000 0.0000 0.0003 1.1975
1749 0.000026054654922 0.0 409.99 -6.178975746077 -6.178975746077 -6.167980141818 -6.147975109134 0.0000 0.0000 0.0003 1.1986
1750 0.000025928484851 0.0 406.23 -6.178916780627 -6.178916780627 -6.167998980260 -6.147974132325 0.0000 0.0000 0.0003 1.1996
1751 0.000025525016171 0.0 402.08 -6.178851190348 -6.178851190348 -6.168019391474 -6.147975181022 0.0000 0.0000 0.0003 1.2006
1752 0.000025071773206 0.0 397.50 -6.178778975349 -6.178778975349 -6.168041654631 -6.147978328202 0.0000 0.0000 0.0003 1.2017
1753 0.000024774023041 0.0 392.46 -6.178700028271 -6.178700028271 -6.168065990580 -6.147983612337 0.0000 0.0000 0.0003 1.2027
1754 0.000024496501907 0.0 386.94 -6.178614083614 -6.178614083614 -6.168092118092 -6.147990911577 0.0000 0.0000 0.0003 1.2037
1755 0.000024103314253 0.0 380.95 -6.178520795499 -6.178520795499 -6.168119506065 -6.147999855465 0.0000 0.0000 0.0003 1.2048
1756 0.000023761734518 0.0 374.46 -6.178419865554 -6.178419865554 -6.168147634840 -6.148009782164 0.0000 0.0000 0.0003 1.2058
1757 0.000023603494051 0.0 367.51 -6.178310960372 -6.178310960372 -6.168175514755 -6.148019595108 0.0000 0.0000 0.0003 1.2068
1758 0.000023407500740 0.0 360.15 -6.178193697842 -6.178193697842 -6.168201376102 -6.148027768784 0.0000 0.0000 0.0003 1.2079
1759 0.000022948818971 0.0 352.44 -6.178067747076 -6.178067747076 -6.168223142526 -6.148032471679 0.0000 0.0000 0.0003 1.2089
1760 0.000022387096746 0.0 344.49 -6.177932893989 -6.177932893989 -6.168238954202 -6.148031700396 0.0000 0.0000 0.0003 1.2099
1761 0.000021982048495 0.0 336.36 -6.177789160993 -6.177789160993 -6.168247222527 -6.148023618633 0.0000 0.0000 0.0003 1.2110
1762 0.000021673930368 0.0 328.15 -6.177636726502 -6.177636726502 -6.168246459877 -6.148006806030 0.0000 0.0000 0.0003 1.2120
1763 0.000021258567670 0.0 319.95 -6.177475893133 -6.177475893133 -6.168235705041 -6.147980508555 0.0000 0.0000 0.0003 1.2130
1764 0.000020793477185 0.0 311.56 -6.177307243738 -6.177307243738 -6.168223222844 -6.147952939220 0.0000 0.0000 0.0003 1.2141
1765 0.000020462181967 0.0 302.20 -6.177131235143 -6.177131235143 -6.168235781590 -6.147950712657 0.0000 0.0000 0.0003 1.2151
1766 0.000020134644909 0.0 290.79 -6.176947714020 -6.176947714020 -6.168309151655 -6.148009805074 0.0000 0.0000 0.0003 1.2161
1767 0.000019452526864 0.0 276.48 -6.176755809096 -6.176755809096 -6.168472120138 -6.148159485112 0.0000 0.0000 0.0003 1.2172
1768 0.000018289485320 0.0 259.12 -6.176554100378 -6.176554100378 -6.168734374079 -6.148409714054 0.0000 0.0000 0.0003 1.2182
1769 0.000016832863679 0.0 239.69 -6.176340796948 -6.176340796948 -6.169073868635 -6.148738387321 0.0000 0.0000 0.0003 1.2193
1770 0.000015303098449 0.0 220.49 -6.176114078953 -6.176114078953 -6.169431085595 -6.149085812524 0.0000 0.0000 0.0003 1.2203
1771 0.000013860178390 0.0 204.84 -6.175872340558 -6.175872340558 -6.169717430841 -6.149363143499 0.0000 0.0000 0.0003 1.2213
1772 0.000012722421898 0.0 196.03 -6.175614561071 -6.175614561071 -6.169839654570 -6.149476657165 0.0000 0.0000 0.0003 1.2224
1773 0.000012132281905 0.0 196.18 -6.175340642726 -6.175340642726 -6.169732503395 -6.149360469351 0.0000 0.0000 0.0003 1.2234
1774 0.000012149864758 0.0 205.23 -6.175051708232 -6.175051708232 -6.169385191441 -6.149003295901 0.0000 0.0000 0.0003 1.2244
1775 0.000012582847740 0.0 220.75 -6.174750137495 -6.174750137495 -6.168848050437 -6.148455283786 0.0000 0.0000 0.0003 1.2255
1776 0.000013161042414 0.0 238.75 -6.174439353343 -6.174439353343 -6.168215464544 -6.147810867774 0.0000 0.0000 0.0003 1.2265
1777 0.000013737576340 0.0 254.91 -6.174123473099 -6.174123473099 -6.167593613138 -6.147176357795 0.0000 0.0000 0.0003 1.2275
1778 0.000014249990770 0.0 265.93 -6.173806938114 -6.173806938114 -6.167068363370 -6.146637853048 0.0000 0.0000 0.0003 1.2285
1779 0.000014539591737 0.0 270.09 -6.173494149190 -6.173494149190 -6.166689727919 -6.146245817657 0.0000 0.0000 0.0003 1.2296
1780 0.000014379140820 0.0 267.05 -6.173188852022 -6.173188852022 -6.166475759375 -6.146018875182 0.0000 0.0000 0.0003 1.2306
1781 0.000013700002721 0.0 257.51 -6.172893685950 -6.172893685950 -6.166418809630 -6.145949781426 0.0000 0.0000 0.0003 1.2316
1782 0.000012656889769 0.0 242.99 -6.172610102633 -6.172610102633 -6.166490622426 -6.146010406683 0.0000 0.0000 0.0003 1.2327
1783 0.000011454432698 0.0 225.50 -6.172338407754 -6.172338407754 -6.166648975785 -6.146158519392 0.0000 0.0000 0.0003 1.2337
1784 0.000010218713411 0.0 206.89 -6.172077836118 -6.172077836118 -6.166852287236 -6.146352511660 0.0000 0.0000 0.0003 1.2347
1785 0.000009036346155 0.0 188.72 -6.171827137315 -6.171827137315 -6.167061648094 -6.146553405352 0.0000 0.0000 0.0003 1.2357
1786 0.000008022944130 0.0 172.83 -6.171584954815 -6.171584954815 -6.167229848872 -6.146713809030 0.0000 0.0000 0.0003 1.2368
1787 0.000007292451658 0.0 161.05 -6.171350075474 -6.171350075474 -6.167309131480 -6.146785694586 0.0000 0.0000 0.0003 1.2378
1788 0.000006869968683 0.0 154.54 -6.171121522643 -6.171121522643 -6.167268106578 -6.146737419005 0.0000 0.0000 0.0003 1.2388
1789 0.000006709701536 0.0 153.23 -6.170898623656 -6.170898623656 -6.167104652987 -6.146566652005 0.0000 0.0000 0.0003 1.2398
1790 0.000006774925053 0.0 155.83 -6.170681004634 -6.170681004634 -6.166847758324 -6.146302196472 0.0000 0.0000 0.0003 1.2409
1791 0.000007001225949 0.0 160.21 -6.170468630379 -6.170468630379 -6.166547020975 -6.145993577246 0.0000 0.0000 0.0003 1.2419
1792 0.000007232931422 0.0 164.18 -6.170261748393 -6.170261748393 -6.166255172940 -6.145693648997 0.0000 0.0000 0.0003 1.2429
1793 0.000007305818078 0.0 166.08 -6.170060739135 -6.170060739135 -6.166012104617 -6.145442526429 0.0000 0.0000 0.0003 1.2439
1794 0.000007176863707 0.0 165.19 -6.169866031261 -6.169866031261 -6.165836521833 -6.145259075876 0.0000 0.0000 0.0003 1.2449
1795 0.000006902922884 0.0 161.64 -6.169678078729 -6.169678078729 -6.165726248398 -6.145141195925 0.0000 0.0000 0.0003 1.2460
1796 0.000006546024140 0.0 156.21 -6.169497339070 -6.169497339070 -6.165664363362 -6.145072012898 0.0000 0.0000 0.0003 1.2470
1797 0.000006173048344 0.0 149.96 -6.169324174440 -6.169324174440 -6.165627015528 -6.145027673508 0.0000 0.0000 0.0003 1.2480
1798 0.000005875963894 0.0 143.89 -6.169158876504 -6.169158876504 -6.165592052935 -6.144985948765 0.0000 0.0000 0.0003 1.2490
1799 0.000005701848123 0.0 138.45 -6.169001646766 -6.169001646766 -6.165550058662 -6.144937355013 0.0000 0.0000 0.0003 1.2500
* Physical Quantities at step: 1800
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.16885289674 Hartree a.u.
kinetic energy = 3.46967 Hartree a.u.
electrostatic energy = -7.25711 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.67767 Hartree a.u.
n-l pseudopotential energy = 0.77141 Hartree a.u.
exchange-correlation energy = -2.47516 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-12.64 -7.87 -7.86 -6.95
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.245176
ATOMIC_POSITIONS
Si 0.94502032762640E+01 0.94502025957325E+01 0.10072523970751E+02
H 0.11605363334748E+02 0.11605370846588E+02 0.10293574726097E+02
H 0.93082233590049E+01 0.93082377097082E+01 0.73836508215749E+01
H 0.65144793987550E+01 0.10265937083449E+02 0.10259086645779E+02
H 0.10265951318303E+02 0.65144797223031E+01 0.10259118367822E+02
ATOMIC_VELOCITIES
Si -0.56001111167769E-05 -0.55981233548774E-05 0.17671725629748E-03
H 0.64008814504857E-04 0.64022743452297E-04 -0.12104007198996E-02
H 0.83454854595821E-04 0.83380839183689E-04 0.30499286657257E-03
H 0.19612020199233E-04 -0.26574121047007E-04 -0.77922418993959E-03
H -0.26579947132177E-04 0.19610724903002E-04 -0.77959980386594E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 5.29E+01 1.6598E-02
2 1.54E+02 1.5456E+00
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1800 0.000005588794385 0.0 133.60 -6.168852896744 -6.168852896744 -6.165502236189 -6.144883127909 0.0000 0.0000 0.0003 1.2510
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.08s CPU 0.10s WALL ( 18 calls)
1801 0.000005451083434 0.0 129.30 -6.168713280113 -6.168713280113 -6.165451017949 -6.144825757870 0.0000 0.0000 0.0003 1.2520
1802 0.000005292286749 0.0 125.47 -6.168583591714 -6.168583591714 -6.165399020845 -6.144767833596 0.0000 0.0000 0.0003 1.2530
1803 0.000005146507978 0.0 122.06 -6.168464651256 -6.168464651256 -6.165348643062 -6.144711697535 0.0000 0.0000 0.0003 1.2540
1804 0.000004993932909 0.0 119.02 -6.168357310624 -6.168357310624 -6.165301745335 -6.144659210911 0.0000 0.0000 0.0003 1.2550
1805 0.000004828861595 0.0 116.36 -6.168262501013 -6.168262501013 -6.165259628572 -6.144611662221 0.0000 0.0000 0.0003 1.2560
1806 0.000004717104838 0.0 114.07 -6.168181164631 -6.168181164631 -6.165223096874 -6.144569771822 0.0000 0.0000 0.0003 1.2570
1807 0.000004694576314 0.0 112.17 -6.168114076555 -6.168114076555 -6.165192364865 -6.144533699875 0.0000 0.0000 0.0003 1.2580
1808 0.000004702414192 0.0 110.71 -6.168061878163 -6.168061878163 -6.165167151612 -6.144503204488 0.0000 0.0000 0.0003 1.2590
1809 0.000004696205898 0.0 109.72 -6.168025131943 -6.168025131943 -6.165146921968 -6.144477773375 0.0000 0.0000 0.0003 1.2600
1810 0.000004720985959 0.0 109.24 -6.168004357651 -6.168004357651 -6.165131157740 -6.144456819945 0.0000 0.0000 0.0003 1.2610
1811 0.000004820761373 0.0 109.31 -6.167999862333 -6.167999862333 -6.165119288996 -6.144439705372 0.0000 0.0000 0.0003 1.2620
1812 0.000004949980393 0.0 109.94 -6.168011719553 -6.168011719553 -6.165110668374 -6.144425801792 0.0000 0.0000 0.0003 1.2630
1813 0.000005052374535 0.0 111.15 -6.168039921562 -6.168039921562 -6.165104773231 -6.144414615978 0.0000 0.0000 0.0003 1.2640
1814 0.000005153951698 0.0 112.94 -6.168084353277 -6.168084353277 -6.165101281007 -6.144405772205 0.0000 0.0000 0.0003 1.2650
1815 0.000005310052949 0.0 115.30 -6.168144758097 -6.168144758097 -6.165100050018 -6.144399046612 0.0000 0.0000 0.0003 1.2660
1816 0.000005518183618 0.0 118.21 -6.168220641792 -6.168220641792 -6.165100956687 -6.144394292215 0.0000 0.0000 0.0003 1.2669
1817 0.000005754140054 0.0 121.63 -6.168311387607 -6.168311387607 -6.165103982225 -6.144391489940 0.0000 0.0000 0.0003 1.2679
1818 0.000006037888401 0.0 125.53 -6.168416265740 -6.168416265740 -6.165109225748 -6.144390696290 0.0000 0.0000 0.0003 1.2689
1819 0.000006398570856 0.0 129.84 -6.168534401029 -6.168534401029 -6.165116814506 -6.144391988958 0.0000 0.0000 0.0003 1.2699
1820 0.000006805504100 0.0 134.53 -6.168664750220 -6.168664750220 -6.165126771228 -6.144395403456 0.0000 0.0000 0.0003 1.2709
1821 0.000007191315053 0.0 139.52 -6.168806100740 -6.168806100740 -6.165138925555 -6.144400821451 0.0000 0.0000 0.0003 1.2718
1822 0.000007539292948 0.0 144.78 -6.168957144307 -6.168957144307 -6.165152918754 -6.144407887958 0.0000 0.0000 0.0003 1.2728
1823 0.000007886032884 0.0 150.26 -6.169116509930 -6.169116509930 -6.165168120630 -6.144415925248 0.0000 0.0000 0.0003 1.2738
1824 0.000008243151443 0.0 155.95 -6.169282740990 -6.169282740990 -6.165183465496 -6.144423846524 0.0000 0.0000 0.0003 1.2748
1825 0.000008589549941 0.0 161.83 -6.169454311913 -6.169454311913 -6.165197424940 -6.144430135616 0.0000 0.0000 0.0003 1.2757
1826 0.000008953206271 0.0 167.92 -6.169629739684 -6.169629739684 -6.165208199921 -6.144432956446 0.0000 0.0000 0.0003 1.2767
1827 0.000009399336277 0.0 174.24 -6.169807656048 -6.169807656048 -6.165213897559 -6.144430340958 0.0000 0.0000 0.0003 1.2777
1828 0.000009918386167 0.0 180.83 -6.169986787587 -6.169986787587 -6.165212645391 -6.144420414936 0.0000 0.0000 0.0003 1.2786
1829 0.000010421602985 0.0 187.72 -6.170165997831 -6.170165997831 -6.165202909101 -6.144401720095 0.0000 0.0000 0.0003 1.2796
1830 0.000010882206699 0.0 194.91 -6.170344339699 -6.170344339699 -6.165183891408 -6.144373472290 0.0000 0.0000 0.0003 1.2806
1831 0.000011373402548 0.0 202.40 -6.170521165629 -6.170521165629 -6.165155814001 -6.144335806448 0.0000 0.0000 0.0003 1.2815
1832 0.000011922992620 0.0 210.12 -6.170696062472 -6.170696062472 -6.165119771184 -6.144289776795 0.0000 0.0000 0.0003 1.2825
1833 0.000012443878099 0.0 218.04 -6.170868794420 -6.170868794420 -6.165077521518 -6.144237219055 0.0000 0.0000 0.0003 1.2834
1834 0.000012897630473 0.0 226.06 -6.171039337493 -6.171039337493 -6.165031413147 -6.144180513015 0.0000 0.0000 0.0003 1.2844
1835 0.000013396990278 0.0 234.10 -6.171207899737 -6.171207899737 -6.164984165717 -6.144122262477 0.0000 0.0000 0.0003 1.2854
1836 0.000014015958645 0.0 242.08 -6.171374861016 -6.171374861016 -6.164938358949 -6.144064973740 0.0000 0.0000 0.0003 1.2863
1837 0.000014628114346 0.0 249.94 -6.171540624685 -6.171540624685 -6.164895953673 -6.144010737668 0.0000 0.0000 0.0003 1.2873
1838 0.000015101572110 0.0 257.66 -6.171705607920 -6.171705607920 -6.164858332850 -6.143961074792 0.0000 0.0000 0.0003 1.2882
1839 0.000015526028080 0.0 265.19 -6.171870287843 -6.171870287843 -6.164826501785 -6.143916907663 0.0000 0.0000 0.0003 1.2892
1840 0.000016052423557 0.0 272.55 -6.172035149579 -6.172035149579 -6.164800987869 -6.143878620222 0.0000 0.0000 0.0003 1.2902
1841 0.000016629699153 0.0 279.74 -6.172200525801 -6.172200525801 -6.164781631467 -6.143846111151 0.0000 0.0000 0.0003 1.2911
1842 0.000017104391719 0.0 286.79 -6.172366620205 -6.172366620205 -6.164767858028 -6.143818965747 0.0000 0.0000 0.0003 1.2921
1843 0.000017502778487 0.0 293.72 -6.172533587353 -6.172533587353 -6.164759115642 -6.143796611182 0.0000 0.0000 0.0003 1.2930
1844 0.000017976595066 0.0 300.53 -6.172701515153 -6.172701515153 -6.164754927771 -6.143778423750 0.0000 0.0000 0.0003 1.2940
1845 0.000018505399324 0.0 307.24 -6.172870311285 -6.172870311285 -6.164754652566 -6.143763786025 0.0000 0.0000 0.0003 1.2950
1846 0.000018922901548 0.0 313.86 -6.173039703311 -6.173039703311 -6.164757586351 -6.143752164179 0.0000 0.0000 0.0003 1.2959
1847 0.000019242061350 0.0 320.38 -6.173209310205 -6.173209310205 -6.164763311721 -6.143743131459 0.0000 0.0000 0.0003 1.2969
1848 0.000019665047801 0.0 326.76 -6.173378731468 -6.173378731468 -6.164771772448 -6.143736433874 0.0000 0.0000 0.0003 1.2978
1849 0.000020237627654 0.0 332.99 -6.173547394453 -6.173547394453 -6.164782843023 -6.143731905854 0.0000 0.0000 0.0003 1.2988
1850 0.000020765167796 0.0 339.01 -6.173714549751 -6.173714549751 -6.164796273891 -6.143729499674 0.0000 0.0000 0.0003 1.2998
1851 0.000021141915822 0.0 344.79 -6.173879297261 -6.173879297261 -6.164811949449 -6.143729214506 0.0000 0.0000 0.0003 1.3007
1852 0.000021505653687 0.0 350.27 -6.174040745344 -6.174040745344 -6.164830081856 -6.143731136154 0.0000 0.0000 0.0003 1.3017
1853 0.000021947728001 0.0 355.39 -6.174197879707 -6.174197879707 -6.164850761655 -6.143735278020 0.0000 0.0000 0.0003 1.3026
1854 0.000022320996540 0.0 360.09 -6.174349525889 -6.174349525889 -6.164873703139 -6.143741518377 0.0000 0.0000 0.0003 1.3036
1855 0.000022514184111 0.0 364.32 -6.174494387930 -6.174494387930 -6.164898405466 -6.143749486822 0.0000 0.0000 0.0003 1.3046
1856 0.000022687923185 0.0 368.05 -6.174631168858 -6.174631168858 -6.164924297326 -6.143758472671 0.0000 0.0000 0.0003 1.3055
1857 0.000023018389170 0.0 371.26 -6.174758622528 -6.174758622528 -6.164950437749 -6.143767381573 0.0000 0.0000 0.0003 1.3065
1858 0.000023403057982 0.0 373.94 -6.174875488413 -6.174875488413 -6.164975200049 -6.143774712529 0.0000 0.0000 0.0003 1.3074
1859 0.000023650972590 0.0 376.15 -6.174980444921 -6.174980444921 -6.164996463757 -6.143778558280 0.0000 0.0000 0.0003 1.3084
1860 0.000023804455316 0.0 377.92 -6.175072391203 -6.175072391203 -6.165012246135 -6.143776914295 0.0000 0.0000 0.0003 1.3094
1861 0.000024018988672 0.0 379.31 -6.175150477942 -6.175150477942 -6.165020784417 -6.143767880721 0.0000 0.0000 0.0003 1.3103
1862 0.000024245925520 0.0 380.37 -6.175214113888 -6.175214113888 -6.165020576138 -6.143750019698 0.0000 0.0000 0.0003 1.3113
1863 0.000024316365306 0.0 381.15 -6.175262818774 -6.175262818774 -6.165010624297 -6.143722516747 0.0000 0.0000 0.0003 1.3123
1864 0.000024282293624 0.0 381.56 -6.175296409053 -6.175296409053 -6.164994358368 -6.143688764041 0.0000 0.0000 0.0003 1.3132
1865 0.000024357953150 0.0 380.88 -6.175314950290 -6.175314950290 -6.164994594701 -6.143671397309 0.0000 0.0000 0.0003 1.3142
1866 0.000024480271844 0.0 377.74 -6.175317730172 -6.175317730172 -6.165052060197 -6.143711288281 0.0000 0.0000 0.0003 1.3152
1867 0.000024277503581 0.0 370.84 -6.175302911414 -6.175302911414 -6.165205819039 -6.143848016643 0.0000 0.0000 0.0003 1.3161
1868 0.000023556363611 0.0 359.43 -6.175267637979 -6.175267637979 -6.165478624895 -6.144104721314 0.0000 0.0000 0.0003 1.3171
1869 0.000022472823625 0.0 343.97 -6.175208309220 -6.175208309220 -6.165860472201 -6.144471440303 0.0000 0.0000 0.0003 1.3181
1870 0.000021231055002 0.0 326.52 -6.175120905384 -6.175120905384 -6.166296664271 -6.144893414641 0.0000 0.0000 0.0003 1.3191
1871 0.000019967536007 0.0 310.68 -6.175001324960 -6.175001324960 -6.166690679628 -6.145273998116 0.0000 0.0000 0.0003 1.3200
1872 0.000018925257503 0.0 300.57 -6.174846002629 -6.174846002629 -6.166927570210 -6.145497832810 0.0000 0.0000 0.0003 1.3210
1873 0.000018438257551 0.0 299.47 -6.174652748487 -6.174652748487 -6.166912575359 -6.145469485159 0.0000 0.0000 0.0003 1.3220
1874 0.000018678245424 0.0 308.35 -6.174421288369 -6.174421288369 -6.166608690534 -6.145151341163 0.0000 0.0000 0.0003 1.3229
1875 0.000019516144707 0.0 325.28 -6.174153469940 -6.174153469940 -6.166054241092 -6.144581438166 0.0000 0.0000 0.0003 1.3239
1876 0.000020619608003 0.0 346.03 -6.173852991763 -6.173852991763 -6.165350075512 -6.143860680837 0.0000 0.0000 0.0003 1.3249
1877 0.000021672003654 0.0 365.50 -6.173525176451 -6.173525176451 -6.164623244746 -6.143116374640 0.0000 0.0000 0.0003 1.3259
1878 0.000022490025069 0.0 379.44 -6.173176442268 -6.173176442268 -6.163985497445 -6.142460604957 0.0000 0.0000 0.0003 1.3268
1879 0.000022905149186 0.0 385.47 -6.172813482618 -6.172813482618 -6.163504812024 -6.141961826595 0.0000 0.0000 0.0003 1.3278
1880 0.000022706674427 0.0 383.30 -6.172442415831 -6.172442415831 -6.163198091507 -6.141637524081 0.0000 0.0000 0.0003 1.3288
1881 0.000021907940763 0.0 374.32 -6.172068389106 -6.172068389106 -6.163041704119 -6.141464399747 0.0000 0.0000 0.0003 1.3297
1882 0.000020868236195 0.0 360.76 -6.171695491480 -6.171695491480 -6.162989606258 -6.141396316457 0.0000 0.0000 0.0003 1.3307
1883 0.000019921323975 0.0 345.05 -6.171326488579 -6.171326488579 -6.162989381417 -6.141380682516 0.0000 0.0000 0.0003 1.3317
1884 0.000019075652789 0.0 328.93 -6.170962637215 -6.170962637215 -6.163002849108 -6.141379371198 0.0000 0.0000 0.0003 1.3327
1885 0.000018213459998 0.0 312.95 -6.170604373916 -6.170604373916 -6.163017941113 -6.141380441119 0.0000 0.0000 0.0003 1.3336
1886 0.000017341285263 0.0 297.11 -6.170252105095 -6.170252105095 -6.163034648697 -6.141383872827 0.0000 0.0000 0.0003 1.3346
1887 0.000016517750112 0.0 281.43 -6.169906261834 -6.169906261834 -6.163052907588 -6.141389538385 0.0000 0.0000 0.0003 1.3356
1888 0.000015687163481 0.0 265.94 -6.169567036397 -6.169567036397 -6.163072207545 -6.141396977066 0.0000 0.0000 0.0003 1.3366
1889 0.000014750843966 0.0 250.65 -6.169234412662 -6.169234412662 -6.163091606997 -6.141405338231 0.0000 0.0000 0.0003 1.3376
1890 0.000013755682438 0.0 235.63 -6.168908358668 -6.168908358668 -6.163109862676 -6.141413321876 0.0000 0.0000 0.0003 1.3385
1891 0.000012853764442 0.0 220.93 -6.168589003294 -6.168589003294 -6.163125457472 -6.141419246135 0.0000 0.0000 0.0003 1.3395
1892 0.000012087045932 0.0 206.64 -6.168276484291 -6.168276484291 -6.163136434975 -6.141421096218 0.0000 0.0000 0.0003 1.3405
1893 0.000011349180878 0.0 192.85 -6.167970828057 -6.167970828057 -6.163140518473 -6.141416680812 0.0000 0.0000 0.0003 1.3415
1894 0.000010576305538 0.0 179.67 -6.167672198109 -6.167672198109 -6.163135670292 -6.141404000386 0.0000 0.0000 0.0003 1.3424
1895 0.000009844019261 0.0 167.19 -6.167381133112 -6.167381133112 -6.163120569153 -6.141381627890 0.0000 0.0000 0.0003 1.3434
1896 0.000009226297386 0.0 155.46 -6.167098408561 -6.167098408561 -6.163094690729 -6.141348931145 0.0000 0.0000 0.0003 1.3444
1897 0.000008662285595 0.0 144.53 -6.166824861672 -6.166824861672 -6.163058319110 -6.141306218654 0.0000 0.0000 0.0003 1.3453
1898 0.000008066145676 0.0 134.40 -6.166561509866 -6.166561509866 -6.163012692877 -6.141254777195 0.0000 0.0000 0.0003 1.3463
1899 0.000007490689898 0.0 125.07 -6.166309771422 -6.166309771422 -6.162960054468 -6.141196758875 0.0000 0.0000 0.0003 1.3473
* Physical Quantities at step: 1900
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.16607135295 Hartree a.u.
kinetic energy = 3.75076 Hartree a.u.
electrostatic energy = -7.42307 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.75483 Hartree a.u.
n-l pseudopotential energy = 0.84384 Hartree a.u.
exchange-correlation energy = -2.58277 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-13.21 -8.34 -8.33 -6.87
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.285488
ATOMIC_POSITIONS
Si 0.94490162347692E+01 0.94490160264112E+01 0.10120517312340E+02
H 0.11355276199212E+02 0.11355285401229E+02 0.10246286328973E+02
H 0.93498918810679E+01 0.93498838580971E+01 0.74334275238878E+01
H 0.68525071872493E+01 0.10164588901917E+02 0.10212078707852E+02
H 0.10164598990984E+02 0.68525105735763E+01 0.10212098409803E+02
ATOMIC_VELOCITIES
Si -0.30019040320184E-05 -0.30002990750178E-05 0.13168415423731E-03
H -0.40351823075463E-03 -0.40350605260808E-03 0.10509045385906E-02
H 0.16037573210032E-03 0.16029770136566E-03 0.33230478672416E-03
H 0.48050068479188E-03 -0.17023282891965E-03 -0.66189521836540E-03
H -0.17024088504347E-03 0.48051953256453E-03 -0.66230444965398E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.21E+00 1.8940E-02
2 1.45E+02 1.5023E+00
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1900 0.000007046975486 0.0 116.50 -6.166071352951 -6.166071352951 -6.162903247959 -6.141134860267 0.0000 0.0000 0.0003 1.3482
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.08s CPU 0.11s WALL ( 19 calls)
1901 0.000006709523919 0.0 108.66 -6.165847927972 -6.165847927972 -6.162845077862 -6.141071876378 0.0000 0.0000 0.0003 1.3492
1902 0.000006358118062 0.0 101.47 -6.165641140132 -6.165641140132 -6.162789536112 -6.141011886969 0.0000 0.0000 0.0003 1.3502
1903 0.000005984572380 0.0 94.38 -6.165452722536 -6.165452722536 -6.162753036216 -6.140971295580 0.0000 0.0000 0.0003 1.3511
1904 0.000005652954737 0.0 86.35 -6.165283886434 -6.165283886434 -6.162765138182 -6.140979616361 0.0000 0.0000 0.0003 1.3521
1905 0.000005259571538 0.0 76.37 -6.165134901668 -6.165134901668 -6.162853323949 -6.141064499690 0.0000 0.0000 0.0003 1.3530
1906 0.000004566202713 0.0 63.97 -6.165005025048 -6.165005025048 -6.163030750094 -6.141239438050 0.0000 0.0000 0.0003 1.3540
1907 0.000003526500581 0.0 49.68 -6.164892870317 -6.164892870317 -6.163284662495 -6.141491819381 0.0000 0.0000 0.0003 1.3549
1908 0.000002405653425 0.0 35.31 -6.164796718435 -6.164796718435 -6.163569414090 -6.141775773677 0.0000 0.0000 0.0003 1.3559
1909 0.000001516959134 0.0 23.73 -6.164714630446 -6.164714630446 -6.163811469149 -6.142017388256 0.0000 0.0000 0.0003 1.3568
1910 0.000001008708014 0.0 18.04 -6.164644764340 -6.164644764340 -6.163930153479 -6.142135642946 0.0000 0.0000 0.0003 1.3578
1911 0.000000959861349 0.0 20.37 -6.164585929277 -6.164585929277 -6.163868135031 -6.142072813154 0.0000 0.0000 0.0003 1.3587
1912 0.000001443994683 0.0 30.90 -6.164538003342 -6.164538003342 -6.163616631177 -6.141819680148 0.0000 0.0000 0.0003 1.3597
1913 0.000002376963266 0.0 47.62 -6.164501842688 -6.164501842688 -6.163220732565 -6.141421099321 0.0000 0.0000 0.0003 1.3606
1914 0.000003481577656 0.0 67.16 -6.164478987397 -6.164478987397 -6.162761669068 -6.140958379946 0.0000 0.0000 0.0003 1.3615
1915 0.000004508717031 0.0 85.96 -6.164471440097 -6.164471440097 -6.162326098055 -6.140518385495 0.0000 0.0000 0.0003 1.3625
1916 0.000005384685198 0.0 101.48 -6.164481465128 -6.164481465128 -6.161978246556 -6.140165508479 0.0000 0.0000 0.0003 1.3634
1917 0.000006103082760 0.0 112.69 -6.164511031211 -6.164511031211 -6.161746063339 -6.139927874290 0.0000 0.0000 0.0003 1.3643
1918 0.000006603117180 0.0 119.95 -6.164561325510 -6.164561325510 -6.161623320132 -6.139799499266 0.0000 0.0000 0.0003 1.3653
1919 0.000006840250687 0.0 124.54 -6.164632581655 -6.164632581655 -6.161581419644 -6.139751977537 0.0000 0.0000 0.0003 1.3662
1920 0.000006920176538 0.0 128.06 -6.164724229495 -6.164724229495 -6.161582687531 -6.139747611997 0.0000 0.0000 0.0003 1.3671
1921 0.000007053417699 0.0 131.79 -6.164834937253 -6.164834937253 -6.161596387550 -6.139755475003 0.0000 0.0000 0.0003 1.3680
1922 0.000007365772810 0.0 136.16 -6.164962727211 -6.164962727211 -6.161610619152 -6.139763521781 0.0000 0.0000 0.0003 1.3690
1923 0.000007805342742 0.0 141.16 -6.165105384842 -6.165105384842 -6.161623620536 -6.139770015157 0.0000 0.0000 0.0003 1.3699
1924 0.000008279761032 0.0 146.76 -6.165260752873 -6.165260752873 -6.161633304156 -6.139772933415 0.0000 0.0000 0.0003 1.3708
1925 0.000008787006159 0.0 152.99 -6.165426885998 -6.165426885998 -6.161637524289 -6.139770106354 0.0000 0.0000 0.0003 1.3717
1926 0.000009336444134 0.0 159.84 -6.165601886080 -6.165601886080 -6.161634214539 -6.139759431398 0.0000 0.0000 0.0003 1.3726
1927 0.000009871386215 0.0 167.32 -6.165783911633 -6.165783911633 -6.161621674733 -6.139739238089 0.0000 0.0000 0.0003 1.3736
1928 0.000010349853731 0.0 175.40 -6.165971334589 -6.165971334589 -6.161598928321 -6.139708565295 0.0000 0.0000 0.0003 1.3745
1929 0.000010840753822 0.0 184.06 -6.166162957417 -6.166162957417 -6.161566114439 -6.139667458020 0.0000 0.0000 0.0003 1.3754
1930 0.000011464883144 0.0 193.20 -6.166357891688 -6.166357891688 -6.161524462994 -6.139617002686 0.0000 0.0000 0.0003 1.3763
1931 0.000012244870333 0.0 202.73 -6.166555393625 -6.166555393625 -6.161475975480 -6.139559159171 0.0000 0.0000 0.0003 1.3772
1932 0.000013076697582 0.0 212.55 -6.166754933658 -6.166754933658 -6.161423126932 -6.139496491997 0.0000 0.0000 0.0003 1.3781
1933 0.000013861278859 0.0 222.53 -6.166956328973 -6.166956328973 -6.161368670734 -6.139431843739 0.0000 0.0000 0.0003 1.3790
1934 0.000014574323616 0.0 232.59 -6.167159643971 -6.167159643971 -6.161315346983 -6.139367973307 0.0000 0.0000 0.0003 1.3799
1935 0.000015216446560 0.0 242.63 -6.167364967301 -6.167364967301 -6.161265494572 -6.139307217409 0.0000 0.0000 0.0003 1.3809
1936 0.000015784282005 0.0 252.60 -6.167572353827 -6.167572353827 -6.161220805744 -6.139251273190 0.0000 0.0000 0.0003 1.3818
1937 0.000016309801386 0.0 262.45 -6.167781968609 -6.167781968609 -6.161182373114 -6.139201204879 0.0000 0.0000 0.0003 1.3827
1938 0.000016879205393 0.0 272.17 -6.167994049697 -6.167994049697 -6.161150752168 -6.139157486358 0.0000 0.0000 0.0003 1.3836
1939 0.000017551870936 0.0 281.76 -6.168208705621 -6.168208705621 -6.161125958876 -6.139120079033 0.0000 0.0000 0.0003 1.3845
1940 0.000018269547475 0.0 291.23 -6.168425826404 -6.168425826404 -6.161107518006 -6.139088570448 0.0000 0.0000 0.0003 1.3854
1941 0.000018921217832 0.0 300.59 -6.168645216172 -6.168645216172 -6.161094708543 -6.139062354515 0.0000 0.0000 0.0003 1.3863
1942 0.000019487178600 0.0 309.85 -6.168866705166 -6.168866705166 -6.161086873964 -6.139040797656 0.0000 0.0000 0.0003 1.3872
1943 0.000020028290598 0.0 319.02 -6.169089983587 -6.169089983587 -6.161083461093 -6.139023288701 0.0000 0.0000 0.0003 1.3881
1944 0.000020567971795 0.0 328.09 -6.169314457210 -6.169314457210 -6.161083927905 -6.139009265209 0.0000 0.0000 0.0003 1.3890
1945 0.000021067499911 0.0 337.03 -6.169539390572 -6.169539390572 -6.161087796713 -6.138998291818 0.0000 0.0000 0.0003 1.3899
1946 0.000021514880001 0.0 345.82 -6.169764074922 -6.169764074922 -6.161094789369 -6.138990106942 0.0000 0.0000 0.0003 1.3908
1947 0.000021970264372 0.0 354.41 -6.169987733848 -6.169987733848 -6.161104879500 -6.138984630074 0.0000 0.0000 0.0003 1.3917
1948 0.000022478958945 0.0 362.42 -6.170209328657 -6.170209328657 -6.161127026043 -6.138990789880 0.0000 0.0000 0.0003 1.3927
1949 0.000022956381615 0.0 368.84 -6.170427001862 -6.170427001862 -6.161187205840 -6.139034693224 0.0000 0.0000 0.0003 1.3936
1950 0.000023234988619 0.0 372.30 -6.170637838903 -6.170637838903 -6.161319139697 -6.139150325557 0.0000 0.0000 0.0003 1.3945
1951 0.000023229117513 0.0 371.67 -6.170837826447 -6.170837826447 -6.161550129677 -6.139365226187 0.0000 0.0000 0.0003 1.3954
1952 0.000022951819880 0.0 366.52 -6.171021800138 -6.171021800138 -6.161888229064 -6.139687621967 0.0000 0.0000 0.0003 1.3963
1953 0.000022388890087 0.0 357.63 -6.171183741561 -6.171183741561 -6.162308948756 -6.140093217862 0.0000 0.0000 0.0003 1.3972
1954 0.000021536460392 0.0 347.29 -6.171317367448 -6.171317367448 -6.162748949047 -6.140518791993 0.0000 0.0000 0.0003 1.3981
1955 0.000020625644666 0.0 338.96 -6.171416889304 -6.171416889304 -6.163114306619 -6.140870179590 0.0000 0.0000 0.0003 1.3990
1956 0.000020101583061 0.0 336.34 -6.171477464137 -6.171477464137 -6.163304901810 -6.141046650013 0.0000 0.0000 0.0003 1.3999
1957 0.000020228556069 0.0 342.03 -6.171495709125 -6.171495709125 -6.163248049463 -6.140974950313 0.0000 0.0000 0.0003 1.4009
1958 0.000020910199966 0.0 356.46 -6.171470149642 -6.171470149642 -6.162926900129 -6.140637956236 0.0000 0.0000 0.0003 1.4018
1959 0.000021981647163 0.0 377.60 -6.171401527745 -6.171401527745 -6.162389320176 -6.140083360973 0.0000 0.0000 0.0003 1.4027
1960 0.000023346513319 0.0 401.57 -6.171292593897 -6.171292593897 -6.161731493221 -6.139407233138 0.0000 0.0000 0.0003 1.4036
1961 0.000024723650216 0.0 424.01 -6.171147524688 -6.171147524688 -6.161064407961 -6.138720808623 0.0000 0.0000 0.0003 1.4045
1962 0.000025682660111 0.0 441.41 -6.170971334769 -6.170971334769 -6.160480109943 -6.138116700481 0.0000 0.0000 0.0003 1.4054
1963 0.000026087536188 0.0 451.88 -6.170769461323 -6.170769461323 -6.160031569643 -6.137648271198 0.0000 0.0000 0.0003 1.4064
1964 0.000026162332308 0.0 455.24 -6.170547254904 -6.170547254904 -6.159729629535 -6.137326442316 0.0000 0.0000 0.0003 1.4073
1965 0.000026048858956 0.0 452.64 -6.170309395488 -6.170309395488 -6.159552494984 -6.137129561882 0.0000 0.0000 0.0003 1.4082
1966 0.000025649380994 0.0 445.90 -6.170059628476 -6.170059628476 -6.159460568198 -6.137018351502 0.0000 0.0000 0.0003 1.4091
1967 0.000024968806768 0.0 437.01 -6.169800816487 -6.169800816487 -6.159409992976 -6.136949089649 0.0000 0.0000 0.0003 1.4100
1968 0.000024283610031 0.0 427.29 -6.169534977203 -6.169534977203 -6.159371838528 -6.136892636987 0.0000 0.0000 0.0003 1.4110
1969 0.000023785125355 0.0 417.12 -6.169263766581 -6.169263766581 -6.159339114842 -6.136841843160 0.0000 0.0000 0.0003 1.4119
1970 0.000023305256159 0.0 406.54 -6.168988679490 -6.168988679490 -6.159312101013 -6.136797177008 0.0000 0.0000 0.0003 1.4128
1971 0.000022643982714 0.0 395.63 -6.168711131946 -6.168711131946 -6.159290568495 -6.136758628891 0.0000 0.0000 0.0003 1.4137
1972 0.000021905951100 0.0 384.47 -6.168432549470 -6.168432549470 -6.159274279786 -6.136725872392 0.0000 0.0000 0.0003 1.4147
1973 0.000021272466703 0.0 373.11 -6.168154287508 -6.168154287508 -6.159262896238 -6.136698400097 0.0000 0.0000 0.0003 1.4156
1974 0.000020676506614 0.0 361.64 -6.167877431940 -6.167877431940 -6.159255705058 -6.136675575459 0.0000 0.0000 0.0003 1.4165
1975 0.000019956410028 0.0 350.12 -6.167602879714 -6.167602879714 -6.159251938833 -6.136656798659 0.0000 0.0000 0.0003 1.4175
1976 0.000019157732064 0.0 338.61 -6.167331404439 -6.167331404439 -6.159251114744 -6.136641544476 0.0000 0.0000 0.0003 1.4184
1977 0.000018459159144 0.0 327.13 -6.167063717199 -6.167063717199 -6.159253046161 -6.136629448689 0.0000 0.0000 0.0003 1.4193
1978 0.000017879691345 0.0 315.73 -6.166800295981 -6.166800295981 -6.159257480525 -6.136620239281 0.0000 0.0000 0.0003 1.4203
1979 0.000017267910894 0.0 304.41 -6.166541390160 -6.166541390160 -6.159264124537 -6.136613772697 0.0000 0.0000 0.0003 1.4212
1980 0.000016563291890 0.0 293.17 -6.166287070373 -6.166287070373 -6.159272853732 -6.136609982639 0.0000 0.0000 0.0003 1.4221
1981 0.000015875475188 0.0 282.02 -6.166037304471 -6.166037304471 -6.159283755178 -6.136608844139 0.0000 0.0000 0.0003 1.4231
1982 0.000015278804412 0.0 270.94 -6.165791949052 -6.165791949052 -6.159296879525 -6.136610331457 0.0000 0.0000 0.0003 1.4240
1983 0.000014693346306 0.0 259.91 -6.165550582529 -6.165550582529 -6.159311921749 -6.136614217827 0.0000 0.0000 0.0003 1.4249
1984 0.000014046592445 0.0 248.93 -6.165312628108 -6.165312628108 -6.159328354865 -6.136620047361 0.0000 0.0000 0.0003 1.4259
1985 0.000013409168241 0.0 237.99 -6.165077457081 -6.165077457081 -6.159345456052 -6.136627025292 0.0000 0.0000 0.0003 1.4268
1986 0.000012859781338 0.0 227.12 -6.164844412882 -6.164844412882 -6.159362080040 -6.136633925906 0.0000 0.0000 0.0003 1.4277
1987 0.000012327961178 0.0 216.34 -6.164612815674 -6.164612815674 -6.159376533557 -6.136639123358 0.0000 0.0000 0.0003 1.4286
1988 0.000011709346773 0.0 205.71 -6.164381902013 -6.164381902013 -6.159386690955 -6.136640591151 0.0000 0.0000 0.0003 1.4296
1989 0.000011055114202 0.0 195.30 -6.164151040607 -6.164151040607 -6.159390454711 -6.136636172741 0.0000 0.0000 0.0003 1.4305
1990 0.000010504992857 0.0 185.16 -6.163919840075 -6.163919840075 -6.159385961750 -6.136623854645 0.0000 0.0000 0.0003 1.4314
1991 0.000010080090485 0.0 175.35 -6.163688126116 -6.163688126116 -6.159371680295 -6.136602070437 0.0000 0.0000 0.0003 1.4323
1992 0.000009671068128 0.0 165.93 -6.163455861549 -6.163455861549 -6.159346641313 -6.136569944390 0.0000 0.0000 0.0003 1.4333
1993 0.000009222034034 0.0 156.91 -6.163223316030 -6.163223316030 -6.159310915785 -6.136527585808 0.0000 0.0000 0.0003 1.4342
1994 0.000008789639293 0.0 148.28 -6.162991088162 -6.162991088162 -6.159265659676 -6.136476076185 0.0000 0.0000 0.0003 1.4351
1995 0.000008410707023 0.0 140.01 -6.162760120484 -6.162760120484 -6.159212898424 -6.136417387154 0.0000 0.0000 0.0003 1.4360
1996 0.000008026808519 0.0 132.06 -6.162531563865 -6.162531563865 -6.159155138674 -6.136354068351 0.0000 0.0000 0.0003 1.4370
1997 0.000007585352345 0.0 124.38 -6.162306752192 -6.162306752192 -6.159095135505 -6.136288913908 0.0000 0.0000 0.0003 1.4379
1998 0.000007125748743 0.0 116.94 -6.162087159938 -6.162087159938 -6.159035584992 -6.136224568807 0.0000 0.0000 0.0003 1.4388
1999 0.000006724003492 0.0 109.70 -6.161874416914 -6.161874416914 -6.158978834592 -6.136163294131 0.0000 0.0000 0.0003 1.4397
* Physical Quantities at step: 2000
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.16167021246 Hartree a.u.
kinetic energy = 3.50054 Hartree a.u.
electrostatic energy = -7.27431 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.68425 Hartree a.u.
n-l pseudopotential energy = 0.78109 Hartree a.u.
exchange-correlation energy = -2.48475 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-12.74 -7.92 -7.92 -6.81
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.310701
ATOMIC_POSITIONS
Si 0.94475934046912E+01 0.94475938703656E+01 0.10152146919492E+02
H 0.11579671229812E+02 0.11579683404666E+02 0.10173681925097E+02
H 0.94077955334762E+01 0.94077688335149E+01 0.74853088789854E+01
H 0.65361021496842E+01 0.10233365818483E+02 0.10148770731496E+02
H 0.10233376777264E+02 0.65361029741720E+01 0.10148775650603E+02
ATOMIC_VELOCITIES
Si -0.66269187176671E-05 -0.66248683838754E-05 0.90788986492063E-04
H 0.58348160056176E-03 0.58348557366944E-03 0.79255008676865E-03
H 0.18168542933461E-03 0.18162672630273E-03 0.37275024197703E-03
H -0.74828698020085E-03 0.15124304980241E-03 -0.21960676454630E-03
H 0.15123990096261E-03 -0.74829498849641E-03 -0.21990658114535E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.08E+00 2.1353E-02
2 1.28E+02 1.8807E+00
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2000 0.000006399688387 0.0 102.68 -6.161670212455 -6.161670212455 -6.158926615702 -6.136106791695 0.0000 0.0000 0.0003 1.4406
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.08s CPU 0.11s WALL ( 20 calls)
2001 0.000006112699959 0.0 95.90 -6.161476147326 -6.161476147326 -6.158879933602 -6.136056096204 0.0000 0.0000 0.0003 1.4415
2002 0.000005824941593 0.0 89.41 -6.161293723153 -6.161293723153 -6.158839202495 -6.136011647735 0.0000 0.0000 0.0003 1.4424
2003 0.000005527893688 0.0 83.25 -6.161124346670 -6.161124346670 -6.158804390004 -6.135973408017 0.0000 0.0000 0.0003 1.4434
2004 0.000005214136589 0.0 77.51 -6.160969323027 -6.160969323027 -6.158775153720 -6.135941025052 0.0000 0.0000 0.0003 1.4443
2005 0.000004862049818 0.0 72.23 -6.160829763562 -6.160829763562 -6.158750948479 -6.135913955613 0.0000 0.0000 0.0003 1.4452
2006 0.000004483058542 0.0 67.47 -6.160706544447 -6.160706544447 -6.158731188370 -6.135891580278 0.0000 0.0000 0.0003 1.4461
2007 0.000004143915523 0.0 63.28 -6.160600343340 -6.160600343340 -6.158715370872 -6.135873305754 0.0000 0.0000 0.0003 1.4470
2008 0.000003914453055 0.0 59.68 -6.160511690735 -6.160511690735 -6.158703105448 -6.135858646236 0.0000 0.0000 0.0003 1.4479
2009 0.000003803356057 0.0 56.69 -6.160440912252 -6.160440912252 -6.158694208246 -6.135847382980 0.0000 0.0000 0.0003 1.4488
2010 0.000003769696482 0.0 54.01 -6.160388094868 -6.160388094868 -6.158696325132 -6.135847182629 0.0000 0.0000 0.0003 1.4497
2011 0.000003739168454 0.0 50.87 -6.160352716168 -6.160352716168 -6.158729478396 -6.135878144362 0.0000 0.0000 0.0003 1.4505
2012 0.000003595864056 0.0 46.35 -6.160333503505 -6.160333503505 -6.158816870607 -6.135963625087 0.0000 0.0000 0.0003 1.4514
2013 0.000003231050708 0.0 39.80 -6.160328420239 -6.160328420239 -6.158974084469 -6.136119387382 0.0000 0.0000 0.0003 1.4523
2014 0.000002640073875 0.0 31.24 -6.160334775449 -6.160334775449 -6.159199613374 -6.136344013157 0.0000 0.0000 0.0003 1.4532
2015 0.000001937673832 0.0 21.66 -6.160349367663 -6.160349367663 -6.159466798379 -6.136610790752 0.0000 0.0000 0.0003 1.4541
2016 0.000001290656217 0.0 13.07 -6.160368775242 -6.160368775242 -6.159723207958 -6.136867120618 0.0000 0.0000 0.0003 1.4550
2017 0.000000858770331 0.0 8.02 -6.160389752229 -6.160389752229 -6.159901946036 -6.137045850641 0.0000 0.0000 0.0003 1.4559
2018 0.000000761728029 0.0 8.73 -6.160409495218 -6.160409495218 -6.159943269758 -6.137086923165 0.0000 0.0000 0.0003 1.4567
2019 0.000001057416129 0.0 16.20 -6.160425958728 -6.160425958728 -6.159817916773 -6.136960757778 0.0000 0.0000 0.0003 1.4576
2020 0.000001719759009 0.0 29.65 -6.160438037398 -6.160438037398 -6.159539975356 -6.136681206260 0.0000 0.0000 0.0003 1.4585
2021 0.000002623004530 0.0 46.81 -6.160445651509 -6.160445651509 -6.159161947215 -6.136300698421 0.0000 0.0000 0.0003 1.4593
2022 0.000003571242356 0.0 64.70 -6.160449605852 -6.160449605852 -6.158754519101 -6.135890028550 0.0000 0.0000 0.0003 1.4602
2023 0.000004400404687 0.0 80.70 -6.160451366236 -6.160451366236 -6.158381992958 -6.135513689476 0.0000 0.0000 0.0003 1.4611
2024 0.000005057073135 0.0 93.22 -6.160452787218 -6.160452787218 -6.158084771632 -6.135212250279 0.0000 0.0000 0.0003 1.4619
2025 0.000005557120341 0.0 101.90 -6.160455908568 -6.160455908568 -6.157874325957 -6.134997317534 0.0000 0.0000 0.0003 1.4628
2026 0.000005893962107 0.0 107.39 -6.160462672016 -6.160462672016 -6.157738639384 -6.134857026000 0.0000 0.0000 0.0003 1.4637
2027 0.000006065797541 0.0 110.88 -6.160474793206 -6.160474793206 -6.157652586506 -6.134766358533 0.0000 0.0000 0.0003 1.4645
2028 0.000006157698747 0.0 113.72 -6.160493671881 -6.160493671881 -6.157587722889 -6.134696840123 0.0000 0.0000 0.0003 1.4654
2029 0.000006308638916 0.0 116.73 -6.160520338649 -6.160520338649 -6.157526725976 -6.134631019529 0.0000 0.0000 0.0003 1.4662
2030 0.000006557059383 0.0 120.06 -6.160555805280 -6.160555805280 -6.157467450218 -6.134566702997 0.0000 0.0000 0.0003 1.4671
2031 0.000006814747412 0.0 123.68 -6.160601131270 -6.160601131270 -6.157411915098 -6.134505986027 0.0000 0.0000 0.0003 1.4679
2032 0.000007042276151 0.0 127.59 -6.160657385839 -6.160657385839 -6.157361585096 -6.134450361284 0.0000 0.0000 0.0003 1.4688
2033 0.000007322390132 0.0 131.78 -6.160725611316 -6.160725611316 -6.157317410745 -6.134400685490 0.0000 0.0000 0.0003 1.4696
2034 0.000007705027680 0.0 136.28 -6.160806796426 -6.160806796426 -6.157279775674 -6.134357280717 0.0000 0.0000 0.0003 1.4705
2035 0.000008103014143 0.0 141.13 -6.160901758130 -6.160901758130 -6.157248482402 -6.134320023804 0.0000 0.0000 0.0003 1.4713
2036 0.000008418877965 0.0 146.38 -6.161011124228 -6.161011124228 -6.157223037010 -6.134288503846 0.0000 0.0000 0.0003 1.4722
2037 0.000008686647118 0.0 152.04 -6.161135364660 -6.161135364660 -6.157202933531 -6.134262164877 0.0000 0.0000 0.0003 1.4730
2038 0.000009000756700 0.0 158.00 -6.161274809400 -6.161274809400 -6.157191909299 -6.134244635732 0.0000 0.0000 0.0003 1.4738
2039 0.000009347796852 0.0 163.57 -6.161429266276 -6.161429266276 -6.157208187300 -6.134254155001 0.0000 0.0000 0.0003 1.4747
2040 0.000009605531745 0.0 167.60 -6.161597377727 -6.161597377727 -6.157281203205 -6.134320319292 0.0000 0.0000 0.0003 1.4755
2041 0.000009702574764 0.0 169.00 -6.161776636209 -6.161776636209 -6.157437849492 -6.134470175690 0.0000 0.0000 0.0003 1.4763
2042 0.000009683306329 0.0 167.13 -6.161963479399 -6.161963479399 -6.157692158866 -6.134717829994 0.0000 0.0000 0.0003 1.4772
2043 0.000009561668388 0.0 162.27 -6.162153359423 -6.162153359423 -6.158033286024 -6.135052547133 0.0000 0.0000 0.0003 1.4780
2044 0.000009256746150 0.0 155.97 -6.162341035460 -6.162341035460 -6.158417314702 -6.135430579405 0.0000 0.0000 0.0003 1.4789
2045 0.000008811653240 0.0 150.93 -6.162521042508 -6.162521042508 -6.158769581262 -6.135777223276 0.0000 0.0000 0.0003 1.4797
2046 0.000008565541730 0.0 150.43 -6.162688332491 -6.162688332491 -6.159001220375 -6.136003159498 0.0000 0.0000 0.0003 1.4805
2047 0.000008895494894 0.0 157.20 -6.162838709043 -6.162838709043 -6.159036384294 -6.136031930421 0.0000 0.0000 0.0003 1.4813
2048 0.000009838479844 0.0 172.40 -6.162969188837 -6.162969188837 -6.158839926198 -6.135828043104 0.0000 0.0000 0.0003 1.4822
2049 0.000011146249404 0.0 195.04 -6.163078159118 -6.163078159118 -6.158432364783 -6.135411952541 0.0000 0.0000 0.0003 1.4830
2050 0.000012619515252 0.0 222.24 -6.163165549500 -6.163165549500 -6.157884076303 -6.134853998778 0.0000 0.0000 0.0003 1.4838
2051 0.000014150524307 0.0 250.17 -6.163232692821 -6.163232692821 -6.157290813804 -6.134249938467 0.0000 0.0000 0.0003 1.4847
2052 0.000015546228585 0.0 275.30 -6.163281871467 -6.163281871467 -6.156742676051 -6.133690102718 0.0000 0.0000 0.0003 1.4855
2053 0.000016600149853 0.0 295.30 -6.163315796198 -6.163315796198 -6.156300526049 -6.133235714514 0.0000 0.0000 0.0003 1.4863
2054 0.000017322884864 0.0 309.38 -6.163337176687 -6.163337176687 -6.155987173867 -6.132909787731 0.0000 0.0000 0.0003 1.4871
2055 0.000017878115457 0.0 318.10 -6.163348520184 -6.163348520184 -6.155792164987 -6.132701923643 0.0000 0.0000 0.0003 1.4880
2056 0.000018295042712 0.0 322.83 -6.163351928636 -6.163351928636 -6.155683933366 -6.132580709082 0.0000 0.0000 0.0003 1.4888
2057 0.000018455565234 0.0 325.29 -6.163348817003 -6.163348817003 -6.155622811372 -6.132506716553 0.0000 0.0000 0.0003 1.4896
2058 0.000018381149031 0.0 326.97 -6.163339909430 -6.163339909430 -6.155573430382 -6.132444615490 0.0000 0.0000 0.0003 1.4904
2059 0.000018308166418 0.0 328.53 -6.163325510610 -6.163325510610 -6.155520597958 -6.132378994374 0.0000 0.0000 0.0003 1.4913
2060 0.000018377273318 0.0 329.95 -6.163306222755 -6.163306222755 -6.155465596933 -6.132311000317 0.0000 0.0000 0.0003 1.4921
2061 0.000018486762853 0.0 331.15 -6.163282845669 -6.163282845669 -6.155411088381 -6.132243402910 0.0000 0.0000 0.0003 1.4929
2062 0.000018544476170 0.0 332.08 -6.163256180458 -6.163256180458 -6.155359306413 -6.132178537739 0.0000 0.0000 0.0003 1.4937
2063 0.000018636621538 0.0 332.71 -6.163227118107 -6.163227118107 -6.155312125109 -6.132118203797 0.0000 0.0000 0.0003 1.4946
2064 0.000018841113096 0.0 333.02 -6.163196653512 -6.163196653512 -6.155270787128 -6.132063577819 0.0000 0.0000 0.0003 1.4954
2065 0.000019043861313 0.0 333.05 -6.163165779613 -6.163165779613 -6.155235756164 -6.132015249238 0.0000 0.0000 0.0003 1.4962
2066 0.000019094301257 0.0 332.84 -6.163135307223 -6.163135307223 -6.155207001374 -6.131973348226 0.0000 0.0000 0.0003 1.4970
2067 0.000019035470650 0.0 332.41 -6.163105808533 -6.163105808533 -6.155184339946 -6.131937658019 0.0000 0.0000 0.0003 1.4979
2068 0.000019000425456 0.0 331.80 -6.163077789991 -6.163077789991 -6.155167522617 -6.131907804097 0.0000 0.0000 0.0003 1.4987
2069 0.000018986339108 0.0 331.05 -6.163051701321 -6.163051701321 -6.155156131231 -6.131883377568 0.0000 0.0000 0.0003 1.4995
2070 0.000018916887282 0.0 330.19 -6.163027721054 -6.163027721054 -6.155149651368 -6.131863945481 0.0000 0.0000 0.0003 1.5004
2071 0.000018834930604 0.0 329.22 -6.163005706160 -6.163005706160 -6.155147745941 -6.131849132324 0.0000 0.0000 0.0003 1.5012
2072 0.000018861789812 0.0 328.14 -6.162985340368 -6.162985340368 -6.155150285146 -6.131838691432 0.0000 0.0000 0.0003 1.5020
2073 0.000019000502812 0.0 326.93 -6.162966205287 -6.162966205287 -6.155157129601 -6.131832485277 0.0000 0.0000 0.0003 1.5029
2074 0.000019123864812 0.0 325.57 -6.162947741843 -6.162947741843 -6.155168137530 -6.131830504820 0.0000 0.0000 0.0003 1.5037
2075 0.000019146912393 0.0 324.04 -6.162929030735 -6.162929030735 -6.155183175570 -6.131832708272 0.0000 0.0000 0.0003 1.5045
2076 0.000019089511774 0.0 322.28 -6.162908895350 -6.162908895350 -6.155202133750 -6.131838974033 0.0000 0.0000 0.0003 1.5053
2077 0.000018972034493 0.0 320.25 -6.162886108947 -6.162886108947 -6.155224765421 -6.131849045113 0.0000 0.0000 0.0003 1.5062
2078 0.000018781752591 0.0 317.93 -6.162859392848 -6.162859392848 -6.155250522190 -6.131862397393 0.0000 0.0000 0.0003 1.5070
2079 0.000018554471569 0.0 315.27 -6.162827262499 -6.162827262499 -6.155278479182 -6.131878082891 0.0000 0.0000 0.0003 1.5078
2080 0.000018381679264 0.0 312.28 -6.162788052580 -6.162788052580 -6.155307256720 -6.131894643895 0.0000 0.0000 0.0003 1.5087
2081 0.000018296142386 0.0 308.97 -6.162740166651 -6.162740166651 -6.155334948267 -6.131910154534 0.0000 0.0000 0.0003 1.5095
2082 0.000018226623978 0.0 305.38 -6.162682218868 -6.162682218868 -6.155359193507 -6.131922338027 0.0000 0.0000 0.0003 1.5103
2083 0.000018103024447 0.0 301.57 -6.162612925540 -6.162612925540 -6.155377436607 -6.131928718935 0.0000 0.0000 0.0003 1.5112
2084 0.000017932285566 0.0 297.60 -6.162531133883 -6.162531133883 -6.155387348158 -6.131926968927 0.0000 0.0000 0.0003 1.5120
2085 0.000017729337164 0.0 293.51 -6.162435965417 -6.162435965417 -6.155387073253 -6.131915224073 0.0000 0.0000 0.0003 1.5128
2086 0.000017459542790 0.0 289.35 -6.162327048338 -6.162327048338 -6.155375547487 -6.131892458735 0.0000 0.0000 0.0003 1.5137
2087 0.000017119262892 0.0 285.14 -6.162204466887 -6.162204466887 -6.155352764773 -6.131858673520 0.0000 0.0000 0.0003 1.5145
2088 0.000016790090594 0.0 280.84 -6.162068591510 -6.162068591510 -6.155319807621 -6.131814872508 0.0000 0.0000 0.0003 1.5153
2089 0.000016538341567 0.0 276.43 -6.161920102025 -6.161920102025 -6.155278581577 -6.131762899355 0.0000 0.0000 0.0003 1.5162
2090 0.000016335610447 0.0 271.84 -6.161760188591 -6.161760188591 -6.155231529077 -6.131705231147 0.0000 0.0000 0.0003 1.5170
2091 0.000016132624967 0.0 267.03 -6.161590434340 -6.161590434340 -6.155181261828 -6.131644536913 0.0000 0.0000 0.0003 1.5178
2092 0.000015920985128 0.0 261.98 -6.161412615784 -6.161412615784 -6.155130254868 -6.131583309675 0.0000 0.0000 0.0003 1.5186
2093 0.000015680675012 0.0 256.66 -6.161228544446 -6.161228544446 -6.155080446606 -6.131523518415 0.0000 0.0000 0.0003 1.5195
2094 0.000015349828148 0.0 251.09 -6.161040197842 -6.161040197842 -6.155033116128 -6.131466514640 0.0000 0.0000 0.0003 1.5203
2095 0.000014907650903 0.0 245.31 -6.160849682522 -6.160849682522 -6.154988903204 -6.131412968282 0.0000 0.0000 0.0003 1.5211
2096 0.000014432877289 0.0 239.39 -6.160659041587 -6.160659041587 -6.154947917452 -6.131362917513 0.0000 0.0000 0.0003 1.5220
2097 0.000014010053555 0.0 233.40 -6.160470112561 -6.160470112561 -6.154909774888 -6.131315898451 0.0000 0.0000 0.0003 1.5228
2098 0.000013633959538 0.0 227.41 -6.160284556427 -6.160284556427 -6.154873643632 -6.131271086010 0.0000 0.0000 0.0003 1.5236
2099 0.000013268601569 0.0 221.52 -6.160104003962 -6.160104003962 -6.154838537268 -6.131227527930 0.0000 0.0000 0.0003 1.5244
* Physical Quantities at step: 2100
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.15992993223 Hartree a.u.
kinetic energy = 3.69728 Hartree a.u.
electrostatic energy = -7.39119 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.73754 Hartree a.u.
n-l pseudopotential energy = 0.83177 Hartree a.u.
exchange-correlation energy = -2.56025 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-13.17 -8.24 -8.24 -6.76
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.331601
ATOMIC_POSITIONS
Si 0.94458938446818E+01 0.94458946177300E+01 0.10175792806555E+02
H 0.11404808706791E+02 0.11404821238820E+02 0.10130708777229E+02
H 0.94635934906182E+01 0.94635542624175E+01 0.75367386510315E+01
H 0.67727303833296E+01 0.10158062236746E+02 0.10108338500320E+02
H 0.10158071306843E+02 0.67727326659437E+01 0.10108334719028E+02
ATOMIC_VELOCITIES
Si -0.45690844749369E-05 -0.45690167541079E-05 -0.39969286039776E-04
H -0.90460862387121E-03 -0.90461358001004E-03 0.82630818465629E-03
H 0.16395103349526E-03 0.16391232491753E-03 0.20133307107567E-03
H 0.12006676132448E-02 -0.35028746963456E-03 0.13444611814600E-03
H -0.35030492771565E-03 0.12006878869161E-02 0.13423997939410E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.13E+01 2.2899E-02
2 2.67E+02 1.8630E+00
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2100 0.000012928379539 0.0 215.80 -6.159929932231 -6.159929932231 -6.154803499244 -6.131184248015 0.0000 0.0000 0.0003 1.5253
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.09s CPU 0.12s WALL ( 21 calls)
2101 0.000012631435943 0.0 210.34 -6.159763471274 -6.159763471274 -6.154767588444 -6.131140278738 0.0000 0.0000 0.0003 1.5261
2102 0.000012321955372 0.0 205.18 -6.159605510181 -6.159605510181 -6.154729941285 -6.131094801494 0.0000 0.0000 0.0003 1.5269
2103 0.000011923121846 0.0 200.39 -6.159456774623 -6.159456774623 -6.154689827423 -6.131047149746 0.0000 0.0000 0.0003 1.5277
2104 0.000011456018434 0.0 195.99 -6.159317836485 -6.159317836485 -6.154646790278 -6.130996831098 0.0000 0.0000 0.0003 1.5286
2105 0.000011025192320 0.0 192.00 -6.159188938716 -6.159188938716 -6.154600526915 -6.130943422206 0.0000 0.0000 0.0003 1.5294
2106 0.000010682609846 0.0 188.45 -6.159070023867 -6.159070023867 -6.154550723644 -6.130886540892 0.0000 0.0000 0.0003 1.5302
2107 0.000010392971735 0.0 185.27 -6.158960833349 -6.158960833349 -6.154498399346 -6.130827225540 0.0000 0.0000 0.0003 1.5310
2108 0.000010131365970 0.0 181.93 -6.158860882712 -6.158860882712 -6.154455563988 -6.130777506785 0.0000 0.0000 0.0003 1.5318
2109 0.000009875177128 0.0 177.31 -6.158768889290 -6.158768889290 -6.154445835019 -6.130761052505 0.0000 0.0000 0.0003 1.5327
2110 0.000009495412927 0.0 170.29 -6.158682511114 -6.158682511114 -6.154491702545 -6.130800553109 0.0000 0.0000 0.0003 1.5335
2111 0.000008813036543 0.0 160.14 -6.158598555390 -6.158598555390 -6.154604295381 -6.130907423679 0.0000 0.0000 0.0003 1.5343
2112 0.000007817088800 0.0 147.01 -6.158513301226 -6.158513301226 -6.154772871769 -6.131071051393 0.0000 0.0000 0.0003 1.5351
2113 0.000006738309687 0.0 132.27 -6.158422812080 -6.158422812080 -6.154957763744 -6.131251625753 0.0000 0.0000 0.0003 1.5359
2114 0.000005850480221 0.0 118.40 -6.158323227206 -6.158323227206 -6.155093271848 -6.131383186755 0.0000 0.0000 0.0003 1.5367
2115 0.000005290671430 0.0 108.40 -6.158211270132 -6.158211270132 -6.155104429688 -6.131390538233 0.0000 0.0000 0.0003 1.5376
2116 0.000005117797982 0.0 104.70 -6.158084916242 -6.158084916242 -6.154933733889 -6.131215921430 0.0000 0.0000 0.0003 1.5384
2117 0.000005380525923 0.0 108.14 -6.157943805980 -6.157943805980 -6.154565472078 -6.130843316794 0.0000 0.0000 0.0003 1.5392
2118 0.000006019165964 0.0 117.64 -6.157789247726 -6.157789247726 -6.154034147433 -6.130307034321 0.0000 0.0000 0.0003 1.5400
2119 0.000006846205227 0.0 130.62 -6.157624103489 -6.157624103489 -6.153412120756 -6.129679440749 0.0000 0.0000 0.0003 1.5408
2120 0.000007691299515 0.0 144.02 -6.157452582592 -6.157452582592 -6.152783282841 -6.129044523858 0.0000 0.0000 0.0003 1.5416
2121 0.000008450882195 0.0 155.36 -6.157279736274 -6.157279736274 -6.152216181460 -6.128470967071 0.0000 0.0000 0.0003 1.5424
2122 0.000009000207750 0.0 163.36 -6.157110815416 -6.157110815416 -6.151748183481 -6.127996365327 0.0000 0.0000 0.0003 1.5432
2123 0.000009214730502 0.0 167.93 -6.156950786257 -6.156950786257 -6.151385042758 -6.127626726097 0.0000 0.0000 0.0003 1.5440
2124 0.000009107019795 0.0 169.25 -6.156804041074 -6.156804041074 -6.151120259172 -6.127355663669 0.0000 0.0000 0.0003 1.5448
2125 0.000008779069994 0.0 167.07 -6.156673507758 -6.156673507758 -6.150950681919 -6.127180053091 0.0000 0.0000 0.0003 1.5456
2126 0.000008264785554 0.0 160.85 -6.156560096114 -6.156560096114 -6.150876204026 -6.127099895920 0.0000 0.0000 0.0003 1.5464
2127 0.000007580092703 0.0 149.73 -6.156462740401 -6.156462740401 -6.150903882577 -6.127122401847 0.0000 0.0000 0.0003 1.5472
2128 0.000006795125223 0.0 133.12 -6.156379061946 -6.156379061946 -6.151035379114 -6.127249357580 0.0000 0.0000 0.0003 1.5480
2129 0.000005964408870 0.0 111.67 -6.156305743567 -6.156305743567 -6.151243787965 -6.127453996329 0.0000 0.0000 0.0003 1.5487
2130 0.000005143673645 0.0 87.56 -6.156238839334 -6.156238839334 -6.151467955663 -6.127675247885 0.0000 0.0000 0.0003 1.5495
2131 0.000004480140279 0.0 64.25 -6.156174293484 -6.156174293484 -6.151621946816 -6.127827061638 0.0000 0.0000 0.0003 1.5503
2132 0.000004181033969 0.0 45.57 -6.156108564910 -6.156108564910 -6.151618348151 -6.127821712078 0.0000 0.0000 0.0003 1.5511
2133 0.000004406576155 0.0 34.56 -6.156039200886 -6.156039200886 -6.151398287543 -6.127599934254 0.0000 0.0000 0.0003 1.5519
2134 0.000005228877801 0.0 32.41 -6.155965164001 -6.155965164001 -6.150954988556 -6.127154570246 0.0000 0.0000 0.0003 1.5527
2135 0.000006569294797 0.0 38.12 -6.155886849190 -6.155886849190 -6.150338585417 -6.126535521996 0.0000 0.0000 0.0003 1.5535
2136 0.000008135178500 0.0 49.08 -6.155805878525 -6.155805878525 -6.149639199667 -6.125832962026 0.0000 0.0000 0.0003 1.5542
2137 0.000009573323359 0.0 62.03 -6.155724677027 -6.155724677027 -6.148956753776 -6.125147034517 0.0000 0.0000 0.0003 1.5550
2138 0.000010702821278 0.0 74.19 -6.155646042866 -6.155646042866 -6.148371737408 -6.124558389884 0.0000 0.0000 0.0003 1.5558
2139 0.000011482147384 0.0 83.95 -6.155572453078 -6.155572453078 -6.147927620437 -6.124110599985 0.0000 0.0000 0.0003 1.5565
2140 0.000011878181901 0.0 90.91 -6.155505659456 -6.155505659456 -6.147628796311 -6.123808187996 0.0000 0.0000 0.0003 1.5573
2141 0.000011949238385 0.0 95.66 -6.155446457117 -6.155446457117 -6.147450123101 -6.123626046068 0.0000 0.0000 0.0003 1.5581
2142 0.000011900158508 0.0 99.24 -6.155394696153 -6.155394696153 -6.147350845655 -6.123523276539 0.0000 0.0000 0.0003 1.5588
2143 0.000011878407530 0.0 102.78 -6.155349284853 -6.155349284853 -6.147286495245 -6.123455285649 0.0000 0.0000 0.0003 1.5596
2144 0.000011869243757 0.0 107.03 -6.155308322104 -6.155308322104 -6.147224738110 -6.123389742792 0.0000 0.0000 0.0003 1.5604
2145 0.000011866275439 0.0 112.12 -6.155269858138 -6.155269858138 -6.147154396664 -6.123315449136 0.0000 0.0000 0.0003 1.5611
2146 0.000011944958849 0.0 117.94 -6.155232469812 -6.155232469812 -6.147074609841 -6.123231440323 0.0000 0.0000 0.0003 1.5619
2147 0.000012129049855 0.0 124.32 -6.155195286412 -6.155195286412 -6.146985912453 -6.123138204973 0.0000 0.0000 0.0003 1.5626
2148 0.000012328271413 0.0 131.06 -6.155157937808 -6.155157937808 -6.146890047481 -6.123037560301 0.0000 0.0000 0.0003 1.5634
2149 0.000012472273164 0.0 137.98 -6.155120661170 -6.155120661170 -6.146789882451 -6.122932435138 0.0000 0.0000 0.0003 1.5642
2150 0.000012608340966 0.0 144.87 -6.155084223712 -6.155084223712 -6.146689014672 -6.122826377465 0.0000 0.0000 0.0003 1.5649
2151 0.000012798664850 0.0 151.58 -6.155049771756 -6.155049771756 -6.146591114978 -6.122723000039 0.0000 0.0000 0.0003 1.5657
2152 0.000013010960159 0.0 158.01 -6.155018683080 -6.155018683080 -6.146499318287 -6.122625478707 0.0000 0.0000 0.0002 1.5664
2153 0.000013200358694 0.0 164.11 -6.154992554952 -6.154992554952 -6.146416061037 -6.122536306044 0.0000 0.0000 0.0002 1.5672
2154 0.000013388658092 0.0 169.88 -6.154973010592 -6.154973010592 -6.146342960501 -6.122457089577 0.0000 0.0000 0.0002 1.5679
2155 0.000013587304262 0.0 175.36 -6.154961622968 -6.154961622968 -6.146280843744 -6.122388656060 0.0000 0.0000 0.0002 1.5687
2156 0.000013740860966 0.0 180.64 -6.154959691973 -6.154959691973 -6.146229714422 -6.122331073367 0.0000 0.0000 0.0002 1.5694
2157 0.000013823699691 0.0 185.82 -6.154968290942 -6.154968290942 -6.146189138301 -6.122283938512 0.0000 0.0000 0.0002 1.5701
2158 0.000013905321548 0.0 190.98 -6.154988219515 -6.154988219515 -6.146158534476 -6.122246603388 0.0000 0.0000 0.0002 1.5709
2159 0.000014058323159 0.0 196.20 -6.155019841836 -6.155019841836 -6.146137191211 -6.122218282881 0.0000 0.0000 0.0002 1.5716
2160 0.000014256260381 0.0 201.56 -6.155063071052 -6.155063071052 -6.146124322434 -6.122198213872 0.0000 0.0000 0.0002 1.5724
2161 0.000014441755248 0.0 207.10 -6.155117382724 -6.155117382724 -6.146119199311 -6.122185719323 0.0000 0.0000 0.0002 1.5731
2162 0.000014645740905 0.0 212.85 -6.155181816035 -6.155181816035 -6.146121270145 -6.122180209843 0.0000 0.0000 0.0002 1.5738
2163 0.000014915571545 0.0 218.79 -6.155254967696 -6.155254967696 -6.146130162672 -6.122181258777 0.0000 0.0000 0.0002 1.5746
2164 0.000015180394210 0.0 224.90 -6.155334891570 -6.155334891570 -6.146145357502 -6.122188410905 0.0000 0.0000 0.0002 1.5753
2165 0.000015333766610 0.0 231.17 -6.155419227660 -6.155419227660 -6.146166045506 -6.122200957637 0.0000 0.0000 0.0002 1.5761
2166 0.000015409405743 0.0 237.54 -6.155505281864 -6.155505281864 -6.146191053826 -6.122217687632 0.0000 0.0000 0.0002 1.5768
2167 0.000015542236561 0.0 244.00 -6.155590081464 -6.155590081464 -6.146218634679 -6.122236714671 0.0000 0.0000 0.0002 1.5775
2168 0.000015781076149 0.0 250.50 -6.155670443407 -6.155670443407 -6.146246188382 -6.122255387713 0.0000 0.0000 0.0002 1.5783
2169 0.000016045890596 0.0 257.05 -6.155743065578 -6.155743065578 -6.146270203678 -6.122270273442 0.0000 0.0000 0.0002 1.5790
2170 0.000016289161462 0.0 263.64 -6.155804858369 -6.155804858369 -6.146286759315 -6.122277496103 0.0000 0.0000 0.0002 1.5797
2171 0.000016551459343 0.0 270.28 -6.155853074134 -6.155853074134 -6.146291977496 -6.122273135298 0.0000 0.0000 0.0002 1.5805
2172 0.000016822844346 0.0 276.94 -6.155885391501 -6.155885391501 -6.146282447585 -6.122253788523 0.0000 0.0000 0.0002 1.5812
2173 0.000017014135197 0.0 283.60 -6.155900025388 -6.155900025388 -6.146255761975 -6.122217136464 0.0000 0.0000 0.0002 1.5819
2174 0.000017122555627 0.0 290.15 -6.155895978963 -6.155895978963 -6.146211203579 -6.122162466076 0.0000 0.0000 0.0002 1.5827
2175 0.000017262529249 0.0 296.48 -6.155873134745 -6.155873134745 -6.146149985848 -6.122090881289 0.0000 0.0000 0.0002 1.5834
2176 0.000017487372653 0.0 302.44 -6.155832189248 -6.155832189248 -6.146074965609 -6.122005195282 0.0000 0.0000 0.0002 1.5841
2177 0.000017713323673 0.0 307.88 -6.155774456505 -6.155774456505 -6.145990045059 -6.121909408969 0.0000 0.0000 0.0002 1.5849
2178 0.000017868846516 0.0 312.64 -6.155701967942 -6.155701967942 -6.145899830102 -6.121808219908 0.0000 0.0000 0.0002 1.5856
2179 0.000017993410389 0.0 316.63 -6.155617348565 -6.155617348565 -6.145809035861 -6.121706328194 0.0000 0.0000 0.0002 1.5863
2180 0.000018119666796 0.0 319.81 -6.155523604992 -6.155523604992 -6.145721844748 -6.121607910766 0.0000 0.0000 0.0002 1.5871
2181 0.000018175422824 0.0 322.17 -6.155423795468 -6.155423795468 -6.145641371321 -6.121516182266 0.0000 0.0000 0.0002 1.5878
2182 0.000018087762840 0.0 323.80 -6.155320973545 -6.155320973545 -6.145569708537 -6.121433335224 0.0000 0.0000 0.0002 1.5886
2183 0.000017909670445 0.0 324.79 -6.155218107476 -6.155218107476 -6.145508113475 -6.121360597594 0.0000 0.0000 0.0002 1.5893
2184 0.000017748177773 0.0 325.26 -6.155117919507 -6.155117919507 -6.145457130571 -6.121298426690 0.0000 0.0000 0.0002 1.5900
2185 0.000017629317195 0.0 325.37 -6.155022660022 -6.155022660022 -6.145416674783 -6.121246726740 0.0000 0.0000 0.0002 1.5908
2186 0.000017508765297 0.0 325.23 -6.154934026799 -6.154934026799 -6.145386282629 -6.121205089232 0.0000 0.0000 0.0002 1.5915
2187 0.000017377821380 0.0 324.97 -6.154853235406 -6.154853235406 -6.145365451661 -6.121173026896 0.0000 0.0000 0.0002 1.5922
2188 0.000017283024716 0.0 324.66 -6.154780986561 -6.154780986561 -6.145353761316 -6.121150075701 0.0000 0.0000 0.0002 1.5930
2189 0.000017232635482 0.0 324.37 -6.154717360731 -6.154717360731 -6.145350813305 -6.121135829668 0.0000 0.0000 0.0002 1.5937
2190 0.000017150842515 0.0 324.11 -6.154661704844 -6.154661704844 -6.145356077335 -6.121129833371 0.0000 0.0000 0.0002 1.5944
2191 0.000016973895178 0.0 323.91 -6.154612768920 -6.154612768920 -6.145368907629 -6.121131503290 0.0000 0.0000 0.0002 1.5952
2192 0.000016741230019 0.0 323.73 -6.154568824207 -6.154568824207 -6.145388452606 -6.121139947096 0.0000 0.0000 0.0002 1.5959
2193 0.000016549245938 0.0 323.57 -6.154527654354 -6.154527654354 -6.145413351687 -6.121153707067 0.0000 0.0000 0.0002 1.5966
2194 0.000016434896702 0.0 323.41 -6.154486577277 -6.154486577277 -6.145441411919 -6.121170553135 0.0000 0.0000 0.0002 1.5974
2195 0.000016355050897 0.0 323.24 -6.154442568845 -6.154442568845 -6.145469431213 -6.121187326403 0.0000 0.0000 0.0002 1.5981
2196 0.000016284426650 0.0 322.91 -6.154392638562 -6.154392638562 -6.145497185725 -6.121203831220 0.0000 0.0000 0.0002 1.5989
2197 0.000016239831183 0.0 321.68 -6.154333715866 -6.154333715866 -6.145535538035 -6.121230932047 0.0000 0.0000 0.0002 1.5996
2198 0.000016155658145 0.0 318.41 -6.154262326267 -6.154262326267 -6.145603350143 -6.121287608318 0.0000 0.0000 0.0002 1.6003
2199 0.000015871914260 0.0 312.06 -6.154174728592 -6.154174728592 -6.145716569397 -6.121390057582 0.0000 0.0000 0.0002 1.6011
* Physical Quantities at step: 2200
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.15406728782 Hartree a.u.
kinetic energy = 3.60791 Hartree a.u.
electrostatic energy = -7.33218 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.71410 Hartree a.u.
n-l pseudopotential energy = 0.80844 Hartree a.u.
exchange-correlation energy = -2.52414 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-12.97 -8.00 -7.99 -6.93
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.243278
ATOMIC_POSITIONS
Si 0.94443496043061E+01 0.94443507254907E+01 0.10082099347949E+02
H 0.11528848462232E+02 0.11528863094496E+02 0.10118890124210E+02
H 0.95129281733524E+01 0.95128769977608E+01 0.75771316168029E+01
H 0.65993472921414E+01 0.10195703616081E+02 0.10084324457478E+02
H 0.10195712979323E+02 0.65993497868276E+01 0.10084318806893E+02
ATOMIC_VELOCITIES
Si -0.70007848546050E-05 -0.69976901320712E-05 -0.29050609670872E-03
H 0.92966813664025E-03 0.92968655467124E-03 0.89568187322836E-03
H 0.18553424542572E-03 0.18546573699346E-03 0.14510894764119E-03
H -0.12510561282157E-02 0.31269712539472E-03 0.57578470507413E-03
H 0.31271195404192E-03 -0.12510763058178E-02 0.57570664225209E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 5.93E+01 1.9676E-02
2 3.63E+02 1.8522E+00
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2200 0.000015315295802 0.0 302.12 -6.154067287817 -6.154067287817 -6.145880124411 -6.121543399476 0.0000 0.0000 0.0002 1.6018
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.09s CPU 0.12s WALL ( 22 calls)
2201 0.000014578971717 0.0 288.98 -6.153936810699 -6.153936810699 -6.146078980806 -6.121732626893 0.0000 0.0000 0.0002 1.6025
2202 0.000013820910119 0.0 274.17 -6.153780808351 -6.153780808351 -6.146273385599 -6.121917915951 0.0000 0.0000 0.0002 1.6033
2203 0.000013174591710 0.0 260.14 -6.153597798973 -6.153597798973 -6.146404133752 -6.122039945088 0.0000 0.0000 0.0002 1.6040
2204 0.000012753148117 0.0 249.63 -6.153387713072 -6.153387713072 -6.146409779210 -6.122037080913 0.0000 0.0000 0.0002 1.6048
2205 0.000012662190057 0.0 244.60 -6.153152175089 -6.153152175089 -6.146250270702 -6.121869009788 0.0000 0.0000 0.0002 1.6055
2206 0.000012948750861 0.0 245.47 -6.152894514058 -6.152894514058 -6.145925633067 -6.121535510410 0.0000 0.0000 0.0002 1.6062
2207 0.000013509134226 0.0 250.94 -6.152619575668 -6.152619575668 -6.145479105820 -6.121079742144 0.0000 0.0000 0.0002 1.6070
2208 0.000014086095808 0.0 258.21 -6.152333332255 -6.152333332255 -6.144988089424 -6.120579250550 0.0000 0.0000 0.0002 1.6077
2209 0.000014425193240 0.0 263.57 -6.152042033079 -6.152042033079 -6.144546493432 -6.120128201033 0.0000 0.0000 0.0002 1.6084
2210 0.000014430449934 0.0 263.59 -6.151751181365 -6.151751181365 -6.144236673745 -6.119809171703 0.0000 0.0000 0.0002 1.6092
2211 0.000014118961328 0.0 256.07 -6.151464924282 -6.151464924282 -6.144107406700 -6.119671146546 0.0000 0.0000 0.0002 1.6099
2212 0.000013465991572 0.0 240.45 -6.151185657881 -6.151185657881 -6.144166249705 -6.119721981073 0.0000 0.0000 0.0002 1.6106
2213 0.000012428911669 0.0 217.84 -6.150913904725 -6.150913904725 -6.144379021014 -6.119927800398 0.0000 0.0000 0.0002 1.6114
2214 0.000011132110198 0.0 190.89 -6.150648441943 -6.150648441943 -6.144674711718 -6.120217669556 0.0000 0.0000 0.0002 1.6121
2215 0.000009866159466 0.0 163.32 -6.150386673915 -6.150386673915 -6.144958835502 -6.120496898361 0.0000 0.0000 0.0002 1.6128
2216 0.000008878773551 0.0 138.88 -6.150125172886 -6.150125172886 -6.145140394002 -6.120674196356 0.0000 0.0000 0.0002 1.6136
2217 0.000008288764758 0.0 120.61 -6.149860606477 -6.149860606477 -6.145152638948 -6.120682533609 0.0000 0.0000 0.0002 1.6143
2218 0.000008185181814 0.0 110.18 -6.149590186559 -6.149590186559 -6.144965741301 -6.120491747976 0.0000 0.0000 0.0002 1.6150
2219 0.000008594260089 0.0 107.39 -6.149311889833 -6.149311889833 -6.144597912673 -6.120119756026 0.0000 0.0000 0.0002 1.6158
2220 0.000009316996367 0.0 110.32 -6.149024536697 -6.149024536697 -6.144109699198 -6.119627071896 0.0000 0.0000 0.0002 1.6165
2221 0.000010023774239 0.0 116.05 -6.148727630189 -6.148727630189 -6.143583078863 -6.119095856589 0.0000 0.0000 0.0002 1.6172
2222 0.000010516139436 0.0 121.68 -6.148421203695 -6.148421203695 -6.143095418286 -6.118603629309 0.0000 0.0000 0.0002 1.6179
2223 0.000010762486334 0.0 125.08 -6.148105578265 -6.148105578265 -6.142698938142 -6.118202682764 0.0000 0.0000 0.0002 1.6187
2224 0.000010737988419 0.0 125.31 -6.147781229558 -6.147781229558 -6.142412367381 -6.117911863317 0.0000 0.0000 0.0002 1.6194
2225 0.000010408979004 0.0 122.48 -6.147448715376 -6.147448715376 -6.142224786507 -6.117720391597 0.0000 0.0000 0.0002 1.6201
2226 0.000009858672348 0.0 117.38 -6.147108607916 -6.147108607916 -6.142106573433 -6.117598652690 0.0000 0.0000 0.0002 1.6208
2227 0.000009258816615 0.0 111.11 -6.146761600600 -6.146761600600 -6.142021339640 -6.117510144403 0.0000 0.0000 0.0002 1.6215
2228 0.000008711850563 0.0 104.65 -6.146408623260 -6.146408623260 -6.141935800993 -6.117421502680 0.0000 0.0000 0.0002 1.6222
2229 0.000008224574297 0.0 98.47 -6.146051049811 -6.146051049811 -6.141834449527 -6.117317210358 0.0000 0.0000 0.0002 1.6229
2230 0.000007772851070 0.0 92.51 -6.145691145937 -6.145691145937 -6.141719340620 -6.117199337859 0.0000 0.0000 0.0002 1.6236
2231 0.000007323351753 0.0 86.61 -6.145331965109 -6.145331965109 -6.141596379787 -6.117073818506 0.0000 0.0000 0.0002 1.6244
2232 0.000006849030846 0.0 80.67 -6.144977219794 -6.144977219794 -6.141471595033 -6.116946706107 0.0000 0.0000 0.0002 1.6251
2233 0.000006343644980 0.0 74.65 -6.144631100117 -6.144631100117 -6.141350416738 -6.116823438602 0.0000 0.0000 0.0002 1.6258
2234 0.000005836546871 0.0 68.55 -6.144298007245 -6.144298007245 -6.141237217600 -6.116708361060 0.0000 0.0000 0.0002 1.6265
2235 0.000005373550590 0.0 62.47 -6.143982157443 -6.143982157443 -6.141135032566 -6.116604462637 0.0000 0.0000 0.0002 1.6272
2236 0.000004968205287 0.0 56.52 -6.143687376701 -6.143687376701 -6.141045610519 -6.116513475303 0.0000 0.0000 0.0002 1.6279
2237 0.000004590326589 0.0 50.85 -6.143416998926 -6.143416998926 -6.140969669341 -6.116436139249 0.0000 0.0000 0.0002 1.6286
2238 0.000004220304585 0.0 45.61 -6.143173726541 -6.143173726541 -6.140907251224 -6.116372503456 0.0000 0.0000 0.0002 1.6293
2239 0.000003878803527 0.0 40.94 -6.142959460456 -6.142959460456 -6.140858062710 -6.116322236365 0.0000 0.0000 0.0002 1.6299
2240 0.000003580848223 0.0 36.93 -6.142775100733 -6.142775100733 -6.140821583582 -6.116284781612 0.0000 0.0000 0.0002 1.6306
2241 0.000003310561054 0.0 33.65 -6.142620611510 -6.142620611510 -6.140797205580 -6.116259523276 0.0000 0.0000 0.0002 1.6313
2242 0.000003069327493 0.0 31.12 -6.142495106415 -6.142495106415 -6.140784291304 -6.116245797934 0.0000 0.0000 0.0002 1.6320
2243 0.000002889957193 0.0 29.32 -6.142396803653 -6.142396803653 -6.140782039160 -6.116242746685 0.0000 0.0000 0.0002 1.6327
2244 0.000002783953008 0.0 28.20 -6.142322967585 -6.142322967585 -6.140789175595 -6.116249061119 0.0000 0.0000 0.0002 1.6334
2245 0.000002720501473 0.0 27.72 -6.142270043757 -6.142270043757 -6.140803666989 -6.116262716822 0.0000 0.0000 0.0002 1.6340
2246 0.000002671402426 0.0 27.83 -6.142233971295 -6.142233971295 -6.140822577892 -6.116280786726 0.0000 0.0000 0.0002 1.6347
2247 0.000002636964904 0.0 28.51 -6.142210322160 -6.142210322160 -6.140841883490 -6.116299227229 0.0000 0.0000 0.0002 1.6354
2248 0.000002618113503 0.0 29.75 -6.142194501838 -6.142194501838 -6.140856549422 -6.116312985172 0.0000 0.0000 0.0002 1.6361
2249 0.000002604466144 0.0 31.57 -6.142181974203 -6.142181974203 -6.140860860642 -6.116316337896 0.0000 0.0000 0.0002 1.6367
2250 0.000002604306000 0.0 34.01 -6.142168689162 -6.142168689162 -6.140849166294 -6.116303607651 0.0000 0.0000 0.0002 1.6374
2251 0.000002651849120 0.0 37.08 -6.142151450032 -6.142151450032 -6.140816764636 -6.116270039223 0.0000 0.0000 0.0002 1.6381
2252 0.000002775520149 0.0 40.78 -6.142128059843 -6.142128059843 -6.140760695464 -6.116212624697 0.0000 0.0000 0.0002 1.6387
2253 0.000002985022252 0.0 45.06 -6.142097423999 -6.142097423999 -6.140680363655 -6.116130741169 0.0000 0.0000 0.0002 1.6394
2254 0.000003262873199 0.0 49.79 -6.142059701364 -6.142059701364 -6.140577786532 -6.116026408070 0.0000 0.0000 0.0002 1.6400
2255 0.000003553635950 0.0 54.86 -6.142016351571 -6.142016351571 -6.140457299202 -6.115904004510 0.0000 0.0000 0.0002 1.6407
2256 0.000003796216634 0.0 60.10 -6.141969953125 -6.141969953125 -6.140324840720 -6.115769523737 0.0000 0.0000 0.0002 1.6413
2257 0.000003993351683 0.0 65.38 -6.141923949859 -6.141923949859 -6.140187109766 -6.115629659199 0.0000 0.0000 0.0002 1.6420
2258 0.000004194415579 0.0 70.61 -6.141882358339 -6.141882358339 -6.140050601624 -6.115490857816 0.0000 0.0000 0.0002 1.6426
2259 0.000004422062107 0.0 75.76 -6.141849564290 -6.141849564290 -6.139920848363 -6.115358631905 0.0000 0.0000 0.0002 1.6433
2260 0.000004680427305 0.0 80.86 -6.141829998296 -6.141829998296 -6.139801981536 -6.115237111725 0.0000 0.0000 0.0002 1.6439
2261 0.000004999091258 0.0 85.99 -6.141827788290 -6.141827788290 -6.139696687217 -6.115128954828 0.0000 0.0000 0.0002 1.6446
2262 0.000005385416617 0.0 91.27 -6.141846532869 -6.141846532869 -6.139606394417 -6.115035580972 0.0000 0.0000 0.0002 1.6452
2263 0.000005774659082 0.0 96.80 -6.141889066964 -6.141889066964 -6.139531471339 -6.114957417667 0.0000 0.0000 0.0002 1.6458
2264 0.000006102377513 0.0 102.71 -6.141957402401 -6.141957402401 -6.139471681224 -6.114894283675 0.0000 0.0000 0.0002 1.6465
2265 0.000006390672880 0.0 109.07 -6.142052599024 -6.142052599024 -6.139426549913 -6.114845671039 0.0000 0.0000 0.0002 1.6471
2266 0.000006710937372 0.0 115.91 -6.142174645712 -6.142174645712 -6.139395501482 -6.114810919163 0.0000 0.0000 0.0002 1.6477
2267 0.000007098098152 0.0 123.22 -6.142322428488 -6.142322428488 -6.139377798114 -6.114789241770 0.0000 0.0000 0.0002 1.6484
2268 0.000007555240412 0.0 130.95 -6.142493841919 -6.142493841919 -6.139372490389 -6.114779673759 0.0000 0.0000 0.0002 1.6490
2269 0.000008086786138 0.0 139.02 -6.142685844898 -6.142685844898 -6.139378247280 -6.114780868968 0.0000 0.0000 0.0002 1.6496
2270 0.000008678621122 0.0 147.34 -6.142894483430 -6.142894483430 -6.139393018354 -6.114790782831 0.0000 0.0000 0.0002 1.6503
2271 0.000009269283212 0.0 155.83 -6.143115109166 -6.143115109166 -6.139413778421 -6.114806445874 0.0000 0.0000 0.0002 1.6509
2272 0.000009795087867 0.0 164.44 -6.143342620905 -6.143342620905 -6.139436361285 -6.114823751838 0.0000 0.0000 0.0002 1.6515
2273 0.000010250457950 0.0 173.14 -6.143571733185 -6.143571733185 -6.139455542555 -6.114837479238 0.0000 0.0000 0.0002 1.6521
2274 0.000010685466681 0.0 181.95 -6.143797262508 -6.143797262508 -6.139465386272 -6.114841639429 0.0000 0.0000 0.0002 1.6528
2275 0.000011158806529 0.0 190.90 -6.144014486812 -6.144014486812 -6.139459872116 -6.114830149953 0.0000 0.0000 0.0002 1.6534
2276 0.000011702456824 0.0 200.05 -6.144219495248 -6.144219495248 -6.139433716706 -6.114797690671 0.0000 0.0000 0.0002 1.6540
2277 0.000012311112010 0.0 209.41 -6.144409494409 -6.144409494409 -6.139383331624 -6.114740672483 0.0000 0.0000 0.0002 1.6546
2278 0.000012956196263 0.0 218.98 -6.144582947200 -6.144582947200 -6.139307576544 -6.114657977293 0.0000 0.0000 0.0002 1.6552
2279 0.000013614123735 0.0 228.69 -6.144739638606 -6.144739638606 -6.139208065105 -6.114551236971 0.0000 0.0000 0.0002 1.6559
2280 0.000014279572771 0.0 238.45 -6.144880781260 -6.144880781260 -6.139089023766 -6.114424680302 0.0000 0.0000 0.0002 1.6565
2281 0.000014945075923 0.0 248.11 -6.145008862006 -6.145008862006 -6.138956568805 -6.114284431304 0.0000 0.0000 0.0002 1.6571
2282 0.000015573682650 0.0 257.51 -6.145127335914 -6.145127335914 -6.138819317250 -6.114139148653 0.0000 0.0000 0.0002 1.6577
2283 0.000016126958788 0.0 266.08 -6.145240227565 -6.145240227565 -6.138696370782 -6.114007987994 0.0000 0.0000 0.0002 1.6583
2284 0.000016586008211 0.0 272.86 -6.145351236432 -6.145351236432 -6.138616905361 -6.113920181869 0.0000 0.0000 0.0002 1.6589
2285 0.000016917477011 0.0 276.95 -6.145463356997 -6.145463356997 -6.138608473050 -6.113903380553 0.0000 0.0000 0.0002 1.6596
2286 0.000017059772463 0.0 277.86 -6.145578431845 -6.145578431845 -6.138687330025 -6.113973987092 0.0000 0.0000 0.0002 1.6602
2287 0.000016984918087 0.0 275.94 -6.145696993062 -6.145696993062 -6.138848190614 -6.114126831589 0.0000 0.0000 0.0002 1.6608
2288 0.000016771193736 0.0 272.60 -6.145818397631 -6.145818397631 -6.139057095824 -6.114327939266 0.0000 0.0000 0.0002 1.6614
2289 0.000016583497068 0.0 270.24 -6.145941120687 -6.145941120687 -6.139253609074 -6.114516715240 0.0000 0.0000 0.0002 1.6620
2290 0.000016577756984 0.0 271.68 -6.146063061253 -6.146063061253 -6.139365992796 -6.114621196449 0.0000 0.0000 0.0002 1.6626
2291 0.000016857804417 0.0 279.07 -6.146181863105 -6.146181863105 -6.139336116693 -6.114583006449 0.0000 0.0000 0.0002 1.6632
2292 0.000017523119523 0.0 293.02 -6.146295402670 -6.146295402670 -6.139143378095 -6.114381259822 0.0000 0.0000 0.0002 1.6639
2293 0.000018622582303 0.0 312.20 -6.146402054037 -6.146402054037 -6.138814453712 -6.114042411048 0.0000 0.0000 0.0002 1.6645
2294 0.000019977865761 0.0 333.77 -6.146500573568 -6.146500573568 -6.138413018888 -6.113630200150 0.0000 0.0000 0.0002 1.6651
2295 0.000021218118219 0.0 354.18 -6.146589803979 -6.146589803979 -6.138022258119 -6.113228161278 0.0000 0.0000 0.0002 1.6657
2296 0.000022060697515 0.0 369.93 -6.146667953605 -6.146667953605 -6.137724271533 -6.112918758524 0.0000 0.0000 0.0002 1.6663
2297 0.000022428549541 0.0 378.61 -6.146732203763 -6.146732203763 -6.137576609703 -6.112759787767 0.0000 0.0000 0.0002 1.6669
2298 0.000022335737201 0.0 379.27 -6.146778516730 -6.146778516730 -6.137600316985 -6.112772498092 0.0000 0.0000 0.0002 1.6675
2299 0.000021835889939 0.0 372.55 -6.146801498110 -6.146801498110 -6.137779112979 -6.112940780666 0.0000 0.0000 0.0002 1.6682
* Physical Quantities at step: 2300
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.14679482830 Hartree a.u.
kinetic energy = 3.70087 Hartree a.u.
electrostatic energy = -7.38248 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.73995 Hartree a.u.
n-l pseudopotential energy = 0.83302 Hartree a.u.
exchange-correlation energy = -2.55825 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-13.17 -8.13 -8.11 -6.92
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.214024
ATOMIC_POSITIONS
Si 0.94408285930561E+01 0.94408314092634E+01 0.10048779871137E+02
H 0.11471403097097E+02 0.11471420839558E+02 0.10054549425158E+02
H 0.96032168117100E+01 0.96031182673492E+01 0.76252394218756E+01
H 0.66831116147615E+01 0.10171772566018E+02 0.10069309664261E+02
H 0.10171781038181E+02 0.66831099056508E+01 0.10069315084255E+02
ATOMIC_VELOCITIES
Si -0.18034717659821E-04 -0.18025870650862E-04 0.88833977922587E-04
H -0.10389856106294E-02 -0.10389693607965E-02 -0.13233905120166E-02
H 0.50463409401763E-03 0.50433551125606E-03 0.50761864214821E-04
H 0.13922798720788E-02 -0.37318557004284E-03 0.61810606690138E-03
H -0.37320438202343E-03 0.13922974458976E-02 0.61788088236980E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 4.05E+00 1.8969E-02
2 4.50E+02 1.8289E+00
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2300 0.000021061202143 0.0 360.44 -6.146794828297 -6.146794828297 -6.138062176330 -6.113213870342 0.0000 0.0000 0.0002 1.6688
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.09s CPU 0.13s WALL ( 23 calls)
2301 0.000020209304464 0.0 346.15 -6.146751832517 -6.146751832517 -6.138369596154 -6.113511771983 0.0000 0.0000 0.0002 1.6694
2302 0.000019488052752 0.0 333.19 -6.146666403667 -6.146666403667 -6.138611168328 -6.113744088893 0.0000 0.0000 0.0002 1.6700
2303 0.000019031756019 0.0 324.69 -6.146534147755 -6.146534147755 -6.138705269633 -6.113828980600 0.0000 0.0000 0.0002 1.6706
2304 0.000018864355892 0.0 322.92 -6.146353001489 -6.146353001489 -6.138592115907 -6.113706475908 0.0000 0.0000 0.0002 1.6713
2305 0.000019035517756 0.0 328.56 -6.146123634104 -6.146123634104 -6.138252458494 -6.113357068952 0.0000 0.0000 0.0002 1.6719
2306 0.000019669410535 0.0 340.35 -6.145849702859 -6.145849702859 -6.137717660756 -6.112811798752 0.0000 0.0000 0.0002 1.6725
2307 0.000020680123690 0.0 355.41 -6.145537445393 -6.145537445393 -6.137061141166 -6.112144029141 0.0000 0.0000 0.0002 1.6731
2308 0.000021637975831 0.0 370.22 -6.145194805180 -6.145194805180 -6.136375286271 -6.111446529194 0.0000 0.0000 0.0002 1.6737
2309 0.000022196377352 0.0 381.60 -6.144830788692 -6.144830788692 -6.135745179295 -6.110804780082 0.0000 0.0000 0.0002 1.6744
2310 0.000022415314395 0.0 387.54 -6.144454840683 -6.144454840683 -6.135229109905 -6.110277139831 0.0000 0.0000 0.0002 1.6750
2311 0.000022415768105 0.0 387.43 -6.144076096005 -6.144076096005 -6.134850929720 -6.109887507272 0.0000 0.0000 0.0002 1.6756
2312 0.000022075903737 0.0 381.92 -6.143702462589 -6.143702462589 -6.134603831343 -6.109629366016 0.0000 0.0000 0.0002 1.6762
2313 0.000021343342666 0.0 372.40 -6.143340191471 -6.143340191471 -6.134461329335 -6.109476423620 0.0000 0.0000 0.0002 1.6768
2314 0.000020488882200 0.0 360.52 -6.142993808226 -6.142993808226 -6.134388905143 -6.109393987035 0.0000 0.0000 0.0002 1.6775
2315 0.000019785755454 0.0 347.83 -6.142666077431 -6.142666077431 -6.134353571013 -6.109348844530 0.0000 0.0000 0.0002 1.6781
2316 0.000019194882002 0.0 335.14 -6.142357891734 -6.142357891734 -6.134337658853 -6.109323381625 0.0000 0.0000 0.0002 1.6787
2317 0.000018539363007 0.0 322.56 -6.142068777405 -6.142068777405 -6.134338075374 -6.109314682639 0.0000 0.0000 0.0002 1.6793
2318 0.000017804731882 0.0 310.05 -6.141797164795 -6.141797164795 -6.134353893223 -6.109321833902 0.0000 0.0000 0.0002 1.6800
2319 0.000017099944768 0.0 297.57 -6.141540664045 -6.141540664045 -6.134383901728 -6.109343515990 0.0000 0.0000 0.0002 1.6806
2320 0.000016433896317 0.0 285.07 -6.141296075751 -6.141296075751 -6.134426065640 -6.109377686292 0.0000 0.0000 0.0002 1.6812
2321 0.000015725032778 0.0 272.51 -6.141059377634 -6.141059377634 -6.134477201900 -6.109421245938 0.0000 0.0000 0.0002 1.6818
2322 0.000014962645286 0.0 259.88 -6.140826048722 -6.140826048722 -6.134533003427 -6.109469901633 0.0000 0.0000 0.0002 1.6825
2323 0.000014218350318 0.0 247.23 -6.140591613709 -6.140591613709 -6.134588198491 -6.109518312438 0.0000 0.0000 0.0002 1.6831
2324 0.000013530021846 0.0 234.64 -6.140351933993 -6.140351933993 -6.134636786811 -6.109560440496 0.0000 0.0000 0.0002 1.6837
2325 0.000012872166593 0.0 222.24 -6.140103307447 -6.140103307447 -6.134672611229 -6.109590151126 0.0000 0.0000 0.0002 1.6843
2326 0.000012221797533 0.0 210.14 -6.139842795531 -6.139842795531 -6.134690338297 -6.109602127020 0.0000 0.0000 0.0002 1.6850
2327 0.000011590627640 0.0 198.45 -6.139568699578 -6.139568699578 -6.134686464651 -6.109592842705 0.0000 0.0000 0.0002 1.6856
2328 0.000010990882230 0.0 187.24 -6.139280817460 -6.139280817460 -6.134659994554 -6.109561277188 0.0000 0.0000 0.0002 1.6862
2329 0.000010408877595 0.0 176.51 -6.138980306316 -6.138980306316 -6.134612582065 -6.109509083968 0.0000 0.0000 0.0002 1.6868
2330 0.000009840402994 0.0 166.22 -6.138669540197 -6.138669540197 -6.134548252154 -6.109440278397 0.0000 0.0000 0.0002 1.6875
2331 0.000009304329142 0.0 156.29 -6.138352111071 -6.138352111071 -6.134472712988 -6.109360537581 0.0000 0.0000 0.0002 1.6881
2332 0.000008815737149 0.0 146.66 -6.138032721600 -6.138032721600 -6.134392364914 -6.109276236602 0.0000 0.0000 0.0002 1.6887
2333 0.000008370030693 0.0 137.29 -6.137716689296 -6.137716689296 -6.134313186363 -6.109193349776 0.0000 0.0000 0.0002 1.6893
2334 0.000007942409169 0.0 128.18 -6.137409505567 -6.137409505567 -6.134239977865 -6.109116694138 0.0000 0.0000 0.0002 1.6899
2335 0.000007496914582 0.0 119.39 -6.137116540289 -6.137116540289 -6.134175931332 -6.109049488333 0.0000 0.0000 0.0002 1.6905
2336 0.000007026600091 0.0 111.02 -6.136842931852 -6.136842931852 -6.134122665985 -6.108993347008 0.0000 0.0000 0.0002 1.6911
2337 0.000006569625575 0.0 103.19 -6.136593271649 -6.136593271649 -6.134080412138 -6.108948447442 0.0000 0.0000 0.0002 1.6918
2338 0.000006157312985 0.0 96.04 -6.136371207755 -6.136371207755 -6.134048243981 -6.108913813822 0.0000 0.0000 0.0002 1.6924
2339 0.000005780567392 0.0 89.70 -6.136179344991 -6.136179344991 -6.134024474329 -6.108887745718 0.0000 0.0000 0.0002 1.6930
2340 0.000005442376973 0.0 84.27 -6.136019292929 -6.136019292929 -6.134007052763 -6.108868164286 0.0000 0.0000 0.0002 1.6936
2341 0.000005204069654 0.0 79.80 -6.135891618605 -6.135891618605 -6.133993790838 -6.108852792070 0.0000 0.0000 0.0002 1.6942
2342 0.000005101290206 0.0 76.35 -6.135795738211 -6.135795738211 -6.133982349155 -6.108839225070 0.0000 0.0000 0.0002 1.6948
2343 0.000005056026987 0.0 73.90 -6.135729871098 -6.135729871098 -6.133970052791 -6.108824837046 0.0000 0.0000 0.0002 1.6954
2344 0.000004970130708 0.0 72.46 -6.135691254827 -6.135691254827 -6.133953857567 -6.108806652860 0.0000 0.0000 0.0002 1.6960
2345 0.000004848793286 0.0 72.02 -6.135676348766 -6.135676348766 -6.133930239957 -6.108781115174 0.0000 0.0000 0.0002 1.6966
2346 0.000004754356890 0.0 72.58 -6.135680943022 -6.135680943022 -6.133894894222 -6.108743827591 0.0000 0.0000 0.0002 1.6972
2347 0.000004705715170 0.0 74.17 -6.135700297769 -6.135700297769 -6.133842493295 -6.108689415567 0.0000 0.0000 0.0002 1.6977
2348 0.000004709326901 0.0 76.87 -6.135729489184 -6.135729489184 -6.133766866125 -6.108611671888 0.0000 0.0000 0.0002 1.6983
2349 0.000004826663350 0.0 80.75 -6.135763837477 -6.135763837477 -6.133661487552 -6.108503978314 0.0000 0.0000 0.0002 1.6989
2350 0.000005110736918 0.0 85.93 -6.135799207450 -6.135799207450 -6.133520074628 -6.108359964889 0.0000 0.0000 0.0002 1.6995
2351 0.000005514871853 0.0 92.47 -6.135832262520 -6.135832262520 -6.133337422383 -6.108174437065 0.0000 0.0000 0.0002 1.7001
2352 0.000005929736554 0.0 100.43 -6.135860680274 -6.135860680274 -6.133110343857 -6.107944279627 0.0000 0.0000 0.0002 1.7007
2353 0.000006281566735 0.0 109.74 -6.135883426081 -6.135883426081 -6.132838465180 -6.107669155201 0.0000 0.0000 0.0002 1.7013
2354 0.000006577702893 0.0 120.31 -6.135900908331 -6.135900908331 -6.132524510708 -6.107351745837 0.0000 0.0000 0.0002 1.7018
2355 0.000006888890621 0.0 131.96 -6.135914862939 -6.135914862939 -6.132173961811 -6.106997431332 0.0000 0.0000 0.0002 1.7024
2356 0.000007292244422 0.0 144.46 -6.135928149546 -6.135928149546 -6.131794326380 -6.106613617047 0.0000 0.0000 0.0002 1.7030
2357 0.000007823349990 0.0 157.27 -6.135944515475 -6.135944515475 -6.131400986482 -6.106215634422 0.0000 0.0000 0.0002 1.7036
2358 0.000008450775486 0.0 169.19 -6.135967811863 -6.135967811863 -6.131022708366 -6.105832289791 0.0000 0.0000 0.0002 1.7041
2359 0.000009071556527 0.0 178.67 -6.136001148671 -6.136001148671 -6.130693909301 -6.105498149137 0.0000 0.0000 0.0002 1.7047
2360 0.000009526632007 0.0 184.35 -6.136046384515 -6.136046384515 -6.130442730267 -6.105241597490 0.0000 0.0000 0.0002 1.7053
2361 0.000009650746773 0.0 185.52 -6.136103869364 -6.136103869364 -6.130279612141 -6.105073353716 0.0000 0.0000 0.0002 1.7058
2362 0.000009389937103 0.0 182.68 -6.136172527165 -6.136172527165 -6.130185977065 -6.104975009182 0.0000 0.0000 0.0002 1.7064
2363 0.000008924079913 0.0 177.76 -6.136250223623 -6.136250223623 -6.130110043138 -6.104894684212 0.0000 0.0000 0.0002 1.7070
2364 0.000008622721302 0.0 173.88 -6.136334133380 -6.136334133380 -6.129976235354 -6.104756448266 0.0000 0.0000 0.0002 1.7075
2365 0.000008796372135 0.0 174.34 -6.136421197865 -6.136421197865 -6.129709140467 -6.104484505298 0.0000 0.0000 0.0002 1.7081
2366 0.000009532758274 0.0 181.48 -6.136508786222 -6.136508786222 -6.129263708818 -6.104033570123 0.0000 0.0000 0.0002 1.7087
2367 0.000010772860439 0.0 195.69 -6.136595117736 -6.136595117736 -6.128646295032 -6.103409872411 0.0000 0.0000 0.0002 1.7092
2368 0.000012368389745 0.0 215.37 -6.136679402537 -6.136679402537 -6.127914193506 -6.102670687135 0.0000 0.0000 0.0002 1.7098
2369 0.000014035837979 0.0 237.69 -6.136761462095 -6.136761462095 -6.127153211340 -6.101901996315 0.0000 0.0000 0.0002 1.7104
2370 0.000015464845523 0.0 259.76 -6.136841281549 -6.136841281549 -6.126446082488 -6.101186811611 0.0000 0.0000 0.0002 1.7109
2371 0.000016544439721 0.0 279.58 -6.136918614558 -6.136918614558 -6.125847480684 -6.100579949755 0.0000 0.0000 0.0002 1.7115
2372 0.000017376334095 0.0 296.41 -6.136992585349 -6.136992585349 -6.125374463278 -6.100098434399 0.0000 0.0000 0.0002 1.7120
2373 0.000018049956530 0.0 310.63 -6.137061439721 -6.137061439721 -6.125011646138 -6.099726864718 0.0000 0.0000 0.0002 1.7126
2374 0.000018539784296 0.0 323.21 -6.137122553574 -6.137122553574 -6.124724338488 -6.099430630262 0.0000 0.0000 0.0002 1.7132
2375 0.000018884256669 0.0 335.27 -6.137172762334 -6.137172762334 -6.124472235461 -6.099169414653 0.0000 0.0000 0.0002 1.7137
2376 0.000019279556793 0.0 347.62 -6.137208840916 -6.137208840916 -6.124222714876 -6.098910400721 0.0000 0.0000 0.0002 1.7143
2377 0.000019847325364 0.0 360.47 -6.137228160681 -6.137228160681 -6.123962039403 -6.098639716800 0.0000 0.0000 0.0002 1.7148
2378 0.000020452476707 0.0 373.65 -6.137229416820 -6.137229416820 -6.123689528114 -6.098356803404 0.0000 0.0000 0.0002 1.7154
2379 0.000020937465950 0.0 386.95 -6.137212763265 -6.137212763265 -6.123407579799 -6.098064208200 0.0000 0.0000 0.0002 1.7160
2380 0.000021378600196 0.0 400.08 -6.137179933627 -6.137179933627 -6.123121247143 -6.097766905321 0.0000 0.0000 0.0002 1.7165
2381 0.000021894901170 0.0 412.80 -6.137134088903 -6.137134088903 -6.122837257102 -6.097471507352 0.0000 0.0000 0.0002 1.7171
2382 0.000022391429992 0.0 424.69 -6.137079373470 -6.137079373470 -6.122565691827 -6.097188204799 0.0000 0.0000 0.0002 1.7177
2383 0.000022736563455 0.0 434.80 -6.137020331922 -6.137020331922 -6.122325890275 -6.096936499956 0.0000 0.0000 0.0002 1.7182
2384 0.000023005538181 0.0 441.79 -6.136961236220 -6.136961236220 -6.122143538272 -6.096742066623 0.0000 0.0000 0.0002 1.7188
2385 0.000023297772299 0.0 444.41 -6.136905795512 -6.136905795512 -6.122041362462 -6.096627631009 0.0000 0.0000 0.0002 1.7194
2386 0.000023492556428 0.0 441.86 -6.136856665148 -6.136856665148 -6.122032362842 -6.096606441814 0.0000 0.0000 0.0002 1.7199
2387 0.000023439666902 0.0 434.07 -6.136815259508 -6.136815259508 -6.122112673462 -6.096674924917 0.0000 0.0000 0.0002 1.7205
2388 0.000023216814339 0.0 422.01 -6.136781754409 -6.136781754409 -6.122256219115 -6.096807058665 0.0000 0.0000 0.0002 1.7211
2389 0.000023008320654 0.0 407.70 -6.136755309774 -6.136755309774 -6.122414734828 -6.096954485699 0.0000 0.0000 0.0002 1.7216
2390 0.000022926189404 0.0 393.97 -6.136734268750 -6.136734268750 -6.122526222803 -6.097055122675 0.0000 0.0000 0.0002 1.7222
2391 0.000023103868717 0.0 383.72 -6.136716313774 -6.136716313774 -6.122531483397 -6.097049584419 0.0000 0.0000 0.0002 1.7228
2392 0.000023767341208 0.0 379.18 -6.136698767515 -6.136698767515 -6.122393231818 -6.096900236937 0.0000 0.0000 0.0002 1.7234
2393 0.000025030926412 0.0 381.22 -6.136678898183 -6.136678898183 -6.122109383744 -6.096604714670 0.0000 0.0000 0.0002 1.7240
2394 0.000026709685804 0.0 389.20 -6.136654082332 -6.136654082332 -6.121714246472 -6.096197337943 0.0000 0.0000 0.0002 1.7245
2395 0.000028427822817 0.0 401.33 -6.136621719564 -6.136621719564 -6.121266797100 -6.095737319446 0.0000 0.0000 0.0002 1.7251
2396 0.000029848282606 0.0 415.33 -6.136579138519 -6.136579138519 -6.120831274692 -6.095289149794 0.0000 0.0000 0.0002 1.7257
2397 0.000030790823524 0.0 429.16 -6.136523705661 -6.136523705661 -6.120458446038 -6.094903749265 0.0000 0.0000 0.0002 1.7263
2398 0.000031266900803 0.0 441.45 -6.136453022166 -6.136453022166 -6.120174461252 -6.094607276262 0.0000 0.0000 0.0002 1.7268
2399 0.000031456536364 0.0 451.71 -6.136364944063 -6.136364944063 -6.119979443392 -6.094399719487 0.0000 0.0000 0.0002 1.7274
* Physical Quantities at step: 2400
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.13625761317 Hartree a.u.
kinetic energy = 3.70992 Hartree a.u.
electrostatic energy = -7.38285 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.74075 Hartree a.u.
n-l pseudopotential energy = 0.83614 Hartree a.u.
exchange-correlation energy = -2.55872 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-13.27 -8.42 -8.15 -6.57
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.174867
ATOMIC_POSITIONS
Si 0.94316846105535E+01 0.94316924371777E+01 0.10003896389635E+02
H 0.11460999745595E+02 0.11461031646440E+02 0.99623113146705E+01
H 0.98748564934843E+01 0.98745845996699E+01 0.76741987810702E+01
H 0.66766868269026E+01 0.10166654753413E+02 0.10007976335605E+02
H 0.10166652749851E+02 0.66766935133003E+01 0.10007935563862E+02
ATOMIC_VELOCITIES
Si -0.53097965792004E-04 -0.53066619268294E-04 -0.41785414543916E-03
H 0.10089535076990E-02 0.10090532541285E-02 -0.76897464850179E-04
H 0.15133327496492E-02 0.15123199679690E-02 0.93084482807315E-04
H -0.13719882925833E-02 0.31452062987408E-03 -0.10828205839608E-02
H 0.31447258467848E-03 -0.13720051803066E-02 -0.10828446362587E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 3.06E+01 1.9196E-02
2 5.67E+02 1.9966E+00
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2400 0.000031594186877 0.0 460.07 -6.136257613168 -6.136257613168 -6.119853610780 -6.094261114101 0.0000 0.0000 0.0002 1.7280
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.10s CPU 0.14s WALL ( 24 calls)
2401 0.000031816285955 0.0 467.07 -6.136129763937 -6.136129763937 -6.119766753681 -6.094161156427 0.0000 0.0000 0.0002 1.7286
2402 0.000032113906704 0.0 473.34 -6.135981099571 -6.135981099571 -6.119687083234 -6.094068093212 0.0000 0.0000 0.0002 1.7292
2403 0.000032397599459 0.0 479.36 -6.135812449997 -6.135812449997 -6.119591098753 -6.093958524688 0.0000 0.0000 0.0002 1.7298
2404 0.000032571016176 0.0 485.18 -6.135625766179 -6.135625766179 -6.119473070713 -6.093826822024 0.0000 0.0000 0.0002 1.7304
2405 0.000032555974287 0.0 490.59 -6.135424315102 -6.135424315102 -6.119339054702 -6.093679125576 0.0000 0.0000 0.0002 1.7310
2406 0.000032360008668 0.0 495.41 -6.135212633718 -6.135212633718 -6.119196662385 -6.093523051561 0.0000 0.0000 0.0002 1.7315
2407 0.000032127563276 0.0 499.52 -6.134996195486 -6.134996195486 -6.119053681325 -6.093366259526 0.0000 0.0000 0.0002 1.7321
2408 0.000032020512253 0.0 502.91 -6.134780859894 -6.134780859894 -6.118916977019 -6.093215471877 0.0000 0.0000 0.0002 1.7327
2409 0.000032054562890 0.0 505.61 -6.134572406243 -6.134572406243 -6.118791757066 -6.093075899279 0.0000 0.0000 0.0002 1.7333
2410 0.000032133445695 0.0 507.76 -6.134376239791 -6.134376239791 -6.118681417342 -6.092951050262 0.0000 0.0000 0.0002 1.7339
2411 0.000032209191320 0.0 509.56 -6.134197209858 -6.134197209858 -6.118587879864 -6.092842906813 0.0000 0.0000 0.0002 1.7345
2412 0.000032301674623 0.0 511.22 -6.134039260734 -6.134039260734 -6.118511884047 -6.092752194951 0.0000 0.0000 0.0002 1.7351
2413 0.000032384817319 0.0 512.92 -6.133905203867 -6.133905203867 -6.118453290491 -6.092678802077 0.0000 0.0000 0.0002 1.7357
2414 0.000032361366055 0.0 514.85 -6.133796548814 -6.133796548814 -6.118411316163 -6.092622037836 0.0000 0.0000 0.0002 1.7363
2415 0.000032212010774 0.0 517.12 -6.133713640054 -6.133713640054 -6.118384983891 -6.092580935407 0.0000 0.0000 0.0002 1.7370
2416 0.000032064973145 0.0 519.82 -6.133655666963 -6.133655666963 -6.118373233313 -6.092554294130 0.0000 0.0000 0.0002 1.7376
2417 0.000032045881785 0.0 522.97 -6.133620645756 -6.133620645756 -6.118374689301 -6.092540599433 0.0000 0.0000 0.0002 1.7382
2418 0.000032150738314 0.0 526.58 -6.133605469821 -6.133605469821 -6.118387330376 -6.092537819427 0.0000 0.0000 0.0002 1.7388
2419 0.000032330023034 0.0 530.61 -6.133606181091 -6.133606181091 -6.118408350652 -6.092543183399 0.0000 0.0000 0.0002 1.7394
2420 0.000032569485035 0.0 535.07 -6.133618280035 -6.133618280035 -6.118434013077 -6.092552954445 0.0000 0.0000 0.0002 1.7400
2421 0.000032842578689 0.0 539.94 -6.133636989911 -6.133636989911 -6.118459530601 -6.092562358007 0.0000 0.0000 0.0002 1.7406
2422 0.000033080133224 0.0 544.89 -6.133657510317 -6.133657510317 -6.118485768750 -6.092572319525 0.0000 0.0000 0.0002 1.7413
2423 0.000033199613104 0.0 548.82 -6.133674634953 -6.133674634953 -6.118527428333 -6.092597634081 0.0000 0.0000 0.0002 1.7419
2424 0.000033140586209 0.0 550.21 -6.133682612896 -6.133682612896 -6.118608051499 -6.092661955582 0.0000 0.0000 0.0002 1.7425
2425 0.000032893647789 0.0 547.59 -6.133675390989 -6.133675390989 -6.118748639825 -6.092786392117 0.0000 0.0000 0.0002 1.7432
2426 0.000032489816822 0.0 540.18 -6.133646863909 -6.133646863909 -6.118956018561 -6.092977870482 0.0000 0.0000 0.0002 1.7438
2427 0.000031956903147 0.0 528.41 -6.133591131681 -6.133591131681 -6.119209695634 -6.093216011059 0.0000 0.0000 0.0002 1.7444
2428 0.000031368962800 0.0 514.31 -6.133503190616 -6.133503190616 -6.119455357500 -6.093446531449 0.0000 0.0000 0.0002 1.7451
2429 0.000030901870085 0.0 501.20 -6.133379642952 -6.133379642952 -6.119612957210 -6.093589234453 0.0000 0.0000 0.0002 1.7457
2430 0.000030735326426 0.0 492.68 -6.133219421265 -6.133219421265 -6.119601774091 -6.093563140161 0.0000 0.0000 0.0002 1.7463
2431 0.000030956848289 0.0 491.23 -6.133024067683 -6.133024067683 -6.119373479062 -6.093319658102 0.0000 0.0000 0.0002 1.7470
2432 0.000031611110692 0.0 497.16 -6.132797921097 -6.132797921097 -6.118936474165 -6.092866926205 0.0000 0.0000 0.0002 1.7476
2433 0.000032651947771 0.0 508.51 -6.132548018546 -6.132548018546 -6.118356429077 -6.092270463045 0.0000 0.0000 0.0002 1.7483
2434 0.000033798282473 0.0 521.92 -6.132283389404 -6.132283389404 -6.117731764063 -6.091628851645 0.0000 0.0000 0.0002 1.7489
2435 0.000034696934771 0.0 534.02 -6.132013911856 -6.132013911856 -6.117158248516 -6.091038198038 0.0000 0.0000 0.0002 1.7495
2436 0.000035248334660 0.0 542.55 -6.131749251068 -6.131749251068 -6.116700938717 -6.090563728388 0.0000 0.0000 0.0002 1.7502
2437 0.000035526470785 0.0 546.77 -6.131497985665 -6.131497985665 -6.116383446529 -6.090229098627 0.0000 0.0000 0.0002 1.7508
2438 0.000035510412854 0.0 547.27 -6.131266975293 -6.131266975293 -6.116193879126 -6.090022559417 0.0000 0.0000 0.0002 1.7515
2439 0.000035197579401 0.0 545.33 -6.131060882771 -6.131060882771 -6.116099737682 -6.089911709853 0.0000 0.0000 0.0002 1.7522
2440 0.000034820904562 0.0 542.41 -6.130881865888 -6.130881865888 -6.116062687653 -6.089858036307 0.0000 0.0000 0.0002 1.7528
2441 0.000034647403269 0.0 539.64 -6.130729669818 -6.130729669818 -6.116050980304 -6.089829537225 0.0000 0.0000 0.0002 1.7535
2442 0.000034680709749 0.0 537.47 -6.130602276915 -6.130602276915 -6.116050405393 -6.089811988184 0.0000 0.0000 0.0002 1.7541
2443 0.000034747782774 0.0 535.91 -6.130497022785 -6.130497022785 -6.116058474526 -6.089803055688 0.0000 0.0000 0.0002 1.7548
2444 0.000034782330309 0.0 534.93 -6.130410614323 -6.130410614323 -6.116072995231 -6.089800595242 0.0000 0.0000 0.0002 1.7555
2445 0.000034835901972 0.0 534.52 -6.130339204724 -6.130339204724 -6.116091189925 -6.089801760019 0.0000 0.0000 0.0002 1.7561
2446 0.000034848301818 0.0 534.64 -6.130278737659 -6.130278737659 -6.116109409739 -6.089802944187 0.0000 0.0000 0.0002 1.7568
2447 0.000034666522020 0.0 535.30 -6.130225402926 -6.130225402926 -6.116123342199 -6.089799971049 0.0000 0.0000 0.0002 1.7575
2448 0.000034318571026 0.0 536.52 -6.130175653635 -6.130175653635 -6.116128421954 -6.089788229397 0.0000 0.0000 0.0002 1.7582
2449 0.000034045410058 0.0 538.31 -6.130126426946 -6.130126426946 -6.116120466808 -6.089763277488 0.0000 0.0000 0.0002 1.7588
2450 0.000034003659150 0.0 540.68 -6.130075265596 -6.130075265596 -6.116095897729 -6.089721360526 0.0000 0.0000 0.0002 1.7595
2451 0.000034140928266 0.0 543.61 -6.130020722115 -6.130020722115 -6.116052375756 -6.089660172574 0.0000 0.0000 0.0002 1.7602
2452 0.000034371302958 0.0 547.06 -6.129962431754 -6.129962431754 -6.115989448166 -6.089579328016 0.0000 0.0000 0.0002 1.7609
2453 0.000034684404180 0.0 550.95 -6.129900973165 -6.129900973165 -6.115908787476 -6.089480492724 0.0000 0.0000 0.0002 1.7616
2454 0.000035018777416 0.0 555.16 -6.129837745929 -6.129837745929 -6.115813839218 -6.089367159686 0.0000 0.0000 0.0002 1.7622
2455 0.000035201592948 0.0 559.57 -6.129774919626 -6.129774919626 -6.115709237199 -6.089244125241 0.0000 0.0000 0.0002 1.7629
2456 0.000035140063055 0.0 564.07 -6.129715353369 -6.129715353369 -6.115600345974 -6.089116840202 0.0000 0.0000 0.0002 1.7636
2457 0.000034992901996 0.0 568.55 -6.129662227722 -6.129662227722 -6.115492606081 -6.088990583186 0.0000 0.0000 0.0002 1.7643
2458 0.000035010304096 0.0 572.97 -6.129618754456 -6.129618754456 -6.115390764406 -6.088869850053 0.0000 0.0000 0.0002 1.7650
2459 0.000035246865358 0.0 577.33 -6.129587990373 -6.129587990373 -6.115298231977 -6.088757997236 0.0000 0.0000 0.0002 1.7657
2460 0.000035580526745 0.0 581.68 -6.129572755473 -6.129572755473 -6.115217051255 -6.088657188333 0.0000 0.0000 0.0002 1.7664
2461 0.000035956693783 0.0 586.11 -6.129575438666 -6.129575438666 -6.115148188920 -6.088568441383 0.0000 0.0000 0.0002 1.7671
2462 0.000036419824115 0.0 590.72 -6.129597889839 -6.129597889839 -6.115091828105 -6.088491888746 0.0000 0.0000 0.0002 1.7678
2463 0.000036908680580 0.0 595.60 -6.129641291257 -6.129641291257 -6.115047397243 -6.088427010379 0.0000 0.0000 0.0002 1.7685
2464 0.000037243431821 0.0 600.84 -6.129706186030 -6.129706186030 -6.115013846017 -6.088372922735 0.0000 0.0000 0.0002 1.7692
2465 0.000037384349692 0.0 606.50 -6.129792574325 -6.129792574325 -6.114990169056 -6.088328644297 0.0000 0.0000 0.0002 1.7700
2466 0.000037518719574 0.0 612.62 -6.129899830551 -6.129899830551 -6.114975514758 -6.088293118458 0.0000 0.0000 0.0002 1.7707
2467 0.000037800169027 0.0 619.20 -6.130026828374 -6.130026828374 -6.114969074535 -6.088265364415 0.0000 0.0000 0.0002 1.7714
2468 0.000038190560338 0.0 626.22 -6.130171960684 -6.130171960684 -6.114969869239 -6.088244422392 0.0000 0.0000 0.0002 1.7721
2469 0.000038636669532 0.0 633.65 -6.130333244227 -6.130333244227 -6.114976887213 -6.088229315616 0.0000 0.0000 0.0002 1.7728
2470 0.000039177818857 0.0 641.46 -6.130508350832 -6.130508350832 -6.114989035536 -6.088218894470 0.0000 0.0000 0.0002 1.7736
2471 0.000039780698028 0.0 649.58 -6.130694800393 -6.130694800393 -6.115004941778 -6.088211803636 0.0000 0.0000 0.0002 1.7743
2472 0.000040286890032 0.0 658.00 -6.130889991220 -6.130889991220 -6.115022723065 -6.088206303417 0.0000 0.0000 0.0002 1.7750
2473 0.000040623523011 0.0 666.70 -6.131091308518 -6.131091308518 -6.115040190615 -6.088200263283 0.0000 0.0000 0.0002 1.7758
2474 0.000040892167595 0.0 675.65 -6.131296225936 -6.131296225936 -6.115055000036 -6.088191223017 0.0000 0.0000 0.0002 1.7765
2475 0.000041182769111 0.0 684.87 -6.131502401163 -6.131502401163 -6.115064554333 -6.088176481400 0.0000 0.0000 0.0002 1.7772
2476 0.000041469677051 0.0 694.35 -6.131707931774 -6.131707931774 -6.115066265561 -6.088153461267 0.0000 0.0000 0.0002 1.7780
2477 0.000041749128625 0.0 704.13 -6.131911385227 -6.131911385227 -6.115058027376 -6.088120044318 0.0000 0.0000 0.0003 1.7787
2478 0.000042097795210 0.0 714.19 -6.132111713048 -6.132111713048 -6.115038553201 -6.088074851049 0.0000 0.0000 0.0003 1.7795
2479 0.000042527183806 0.0 724.51 -6.132308363802 -6.132308363802 -6.115007556457 -6.088017567222 0.0000 0.0000 0.0003 1.7803
2480 0.000042970016433 0.0 734.93 -6.132501343194 -6.132501343194 -6.114968672515 -6.087951882395 0.0000 0.0000 0.0003 1.7810
2481 0.000043434958202 0.0 744.65 -6.132690884045 -6.132690884045 -6.114940401424 -6.087896292200 0.0000 0.0000 0.0003 1.7818
2482 0.000043937842154 0.0 752.19 -6.132876054888 -6.132876054888 -6.114956075453 -6.087884159228 0.0000 0.0000 0.0003 1.7825
2483 0.000044289820500 0.0 755.94 -6.133054307678 -6.133054307678 -6.115050442740 -6.087950524446 0.0000 0.0000 0.0003 1.7833
2484 0.000044250229065 0.0 754.73 -6.133221553245 -6.133221553245 -6.115246759040 -6.088119042142 0.0000 0.0000 0.0003 1.7841
2485 0.000043876619863 0.0 748.48 -6.133372300625 -6.133372300625 -6.115540647403 -6.088385462927 0.0000 0.0000 0.0003 1.7849
2486 0.000043474664069 0.0 738.75 -6.133500029157 -6.133500029157 -6.115887235628 -6.088704770774 0.0000 0.0000 0.0003 1.7857
2487 0.000043300595380 0.0 728.75 -6.133597911578 -6.133597911578 -6.116202167733 -6.088992429491 0.0000 0.0000 0.0003 1.7864
2488 0.000043568588151 0.0 722.45 -6.133659977031 -6.133659977031 -6.116383791160 -6.089146514280 0.0000 0.0000 0.0003 1.7872
2489 0.000044567472178 0.0 723.11 -6.133682325235 -6.133682325235 -6.116351265351 -6.089085698921 0.0000 0.0000 0.0003 1.7880
2490 0.000046410464152 0.0 731.82 -6.133663885720 -6.133663885720 -6.116080194047 -6.088785189934 0.0000 0.0000 0.0003 1.7888
2491 0.000048726914195 0.0 746.97 -6.133606511016 -6.133606511016 -6.115615372843 -6.088289873373 0.0000 0.0000 0.0003 1.7896
2492 0.000050845995714 0.0 764.92 -6.133514761034 -6.133514761034 -6.115053019574 -6.087696452238 0.0000 0.0000 0.0003 1.7904
2493 0.000052289031922 0.0 781.55 -6.133395280699 -6.133395280699 -6.114502689360 -6.087114920181 0.0000 0.0000 0.0003 1.7912
2494 0.000052982194983 0.0 793.72 -6.133255671605 -6.133255671605 -6.114049632565 -6.086630701466 0.0000 0.0000 0.0003 1.7921
2495 0.000053078176239 0.0 800.03 -6.133103412515 -6.133103412515 -6.113734854832 -6.086284839953 0.0000 0.0000 0.0003 1.7929
2496 0.000052754985529 0.0 800.79 -6.132944828963 -6.132944828963 -6.113556319236 -6.086075337750 0.0000 0.0000 0.0003 1.7937
2497 0.000052233459173 0.0 797.36 -6.132784533001 -6.132784533001 -6.113483863621 -6.085972001764 0.0000 0.0000 0.0003 1.7945
2498 0.000051807356680 0.0 791.42 -6.132625242577 -6.132625242577 -6.113476717420 -6.085933901534 0.0000 0.0000 0.0003 1.7954
2499 0.000051671471760 0.0 784.52 -6.132467859245 -6.132467859245 -6.113496719558 -6.085922753739 0.0000 0.0000 0.0003 1.7962
* Physical Quantities at step: 2500
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.13231169848 Hartree a.u.
kinetic energy = 3.52429 Hartree a.u.
electrostatic energy = -7.27495 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.68191 Hartree a.u.
n-l pseudopotential energy = 0.78473 Hartree a.u.
exchange-correlation energy = -2.48447 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-13.22 -9.21 -8.22 -5.35
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.128597
ATOMIC_POSITIONS
Si 0.94051104774391E+01 0.94051334292257E+01 0.99382463673083E+01
H 0.11555274569256E+02 0.11555381792875E+02 0.99476563780557E+01
H 0.10582705127751E+02 0.10581917780690E+02 0.77358829170499E+01
H 0.66131042289081E+01 0.10165662896034E+02 0.99504977445216E+01
H 0.10165628625080E+02 0.66130952867567E+01 0.99507146025576E+01
ATOMIC_VELOCITIES
Si -0.99861472209195E-04 -0.99809069612211E-04 -0.10733479866021E-03
H -0.71241767912927E-03 -0.71189530434917E-03 -0.12361638803285E-02
H 0.26149962733851E-02 0.26127375734999E-02 0.39791394138011E-04
H 0.12128611647286E-02 -0.34051766909848E-03 0.41655545551772E-03
H -0.34073156740838E-03 0.12129159768993E-02 0.41810332004677E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.05E+02 2.0427E-02
2 9.45E+02 2.6129E+00
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2500 0.000051758472212 0.0 777.45 -6.132311698480 -6.132311698480 -6.113522602650 -6.085917385695 0.0000 0.0000 0.0003 1.7970
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.10s CPU 0.14s WALL ( 25 calls)
2501 0.000051810578357 0.0 770.35 -6.132155653429 -6.132155653429 -6.113549843361 -6.085913540762 0.0000 0.0000 0.0003 1.7979
2502 0.000051582884991 0.0 763.13 -6.131998532242 -6.131998532242 -6.113579170174 -6.085912200504 0.0000 0.0000 0.0003 1.7987
2503 0.000050956175589 0.0 755.56 -6.131839114405 -6.131839114405 -6.113613628840 -6.085916544462 0.0000 0.0000 0.0003 1.7996
2504 0.000049936828618 0.0 747.40 -6.131676240275 -6.131676240275 -6.113656744077 -6.085930115061 0.0000 0.0000 0.0003 1.8004
2505 0.000048683127906 0.0 738.47 -6.131508832675 -6.131508832675 -6.113711000520 -6.085955271886 0.0000 0.0000 0.0003 1.8013
2506 0.000047483415327 0.0 728.68 -6.131335951894 -6.131335951894 -6.113776799397 -6.085992167346 0.0000 0.0000 0.0003 1.8022
2507 0.000046572728009 0.0 718.08 -6.131156702568 -6.131156702568 -6.113851072049 -6.086037538466 0.0000 0.0000 0.0003 1.8030
2508 0.000046006186736 0.0 706.93 -6.130970432288 -6.130970432288 -6.113926585441 -6.086084131747 0.0000 0.0000 0.0003 1.8039
2509 0.000045748888356 0.0 695.68 -6.130776812763 -6.130776812763 -6.113992227975 -6.086120890981 0.0000 0.0000 0.0003 1.8048
2510 0.000045749815812 0.0 684.89 -6.130575806022 -6.130575806022 -6.114034472805 -6.086134339764 0.0000 0.0000 0.0003 1.8057
2511 0.000045840677034 0.0 675.16 -6.130367648893 -6.130367648893 -6.114039950256 -6.086111251543 0.0000 0.0000 0.0003 1.8065
2512 0.000045725768792 0.0 666.95 -6.130152745103 -6.130152745103 -6.113998615306 -6.086041828730 0.0000 0.0000 0.0003 1.8074
2513 0.000045231822352 0.0 660.49 -6.129931740377 -6.129931740377 -6.113906930791 -6.085922643254 0.0000 0.0000 0.0003 1.8083
2514 0.000044494379873 0.0 655.70 -6.129705628494 -6.129705628494 -6.113769675813 -6.085758270358 0.0000 0.0000 0.0003 1.8092
2515 0.000043797945896 0.0 652.17 -6.129475485832 -6.129475485832 -6.113599149430 -6.085560665457 0.0000 0.0000 0.0003 1.8101
2516 0.000043313410143 0.0 649.30 -6.129242485996 -6.129242485996 -6.113412642286 -6.085346909539 0.0000 0.0000 0.0003 1.8110
2517 0.000043057257809 0.0 646.41 -6.129007761018 -6.129007761018 -6.113228734995 -6.085135554689 0.0000 0.0000 0.0003 1.8119
2518 0.000042995771856 0.0 642.91 -6.128772392112 -6.128772392112 -6.113063761553 -6.084942983762 0.0000 0.0000 0.0003 1.8128
2519 0.000043045300131 0.0 638.37 -6.128537512786 -6.128537512786 -6.112929245219 -6.084780841097 0.0000 0.0000 0.0003 1.8137
2520 0.000043013882781 0.0 632.60 -6.128304157719 -6.128304157719 -6.112830549277 -6.084654733162 0.0000 0.0000 0.0003 1.8146
2521 0.000042689590380 0.0 625.63 -6.128073190000 -6.128073190000 -6.112767200856 -6.084564454518 0.0000 0.0000 0.0003 1.8155
2522 0.000041994137164 0.0 617.66 -6.127845310515 -6.127845310515 -6.112734297948 -6.084505232927 0.0000 0.0000 0.0003 1.8164
2523 0.000040985221099 0.0 608.98 -6.127621079136 -6.127621079136 -6.112724099300 -6.084469310880 0.0000 0.0000 0.0003 1.8174
2524 0.000039763325812 0.0 599.93 -6.127401076155 -6.127401076155 -6.112727546567 -6.084447557243 0.0000 0.0000 0.0003 1.8183
2525 0.000038482123336 0.0 590.84 -6.127185780582 -6.127185780582 -6.112736745820 -6.084431937823 0.0000 0.0000 0.0003 1.8192
2526 0.000037374202060 0.0 581.84 -6.126975522995 -6.126975522995 -6.112748351104 -6.084418877580 0.0000 0.0000 0.0003 1.8201
2527 0.000036594621919 0.0 572.96 -6.126770544706 -6.126770544706 -6.112762034884 -6.084407893526 0.0000 0.0000 0.0003 1.8211
2528 0.000036057823263 0.0 564.23 -6.126571080906 -6.126571080906 -6.112777397600 -6.084398669716 0.0000 0.0000 0.0003 1.8220
2529 0.000035576662069 0.0 555.70 -6.126377375925 -6.126377375925 -6.112794016997 -6.084390967422 0.0000 0.0000 0.0003 1.8229
2530 0.000035109165690 0.0 547.37 -6.126189637716 -6.126189637716 -6.112811682011 -6.084384612462 0.0000 0.0000 0.0003 1.8238
2531 0.000034693077460 0.0 539.27 -6.126007981289 -6.126007981289 -6.112830279953 -6.084379448267 0.0000 0.0000 0.0003 1.8248
2532 0.000034199397384 0.0 531.42 -6.125832466753 -6.125832466753 -6.112849547478 -6.084375333431 0.0000 0.0000 0.0003 1.8257
2533 0.000033408635499 0.0 523.83 -6.125663173630 -6.125663173630 -6.112869192198 -6.084372186924 0.0000 0.0000 0.0003 1.8267
2534 0.000032344238189 0.0 516.19 -6.125500189092 -6.125500189092 -6.112896200648 -6.084376970154 0.0000 0.0000 0.0003 1.8276
2535 0.000031255734616 0.0 507.45 -6.125342679745 -6.125342679745 -6.112952720623 -6.084411610353 0.0000 0.0000 0.0003 1.8286
2536 0.000030241877694 0.0 496.05 -6.125188056979 -6.125188056979 -6.113070312313 -6.084507656802 0.0000 0.0000 0.0003 1.8295
2537 0.000029184516989 0.0 480.46 -6.125031778747 -6.125031778747 -6.113277887205 -6.084694297321 0.0000 0.0000 0.0003 1.8304
2538 0.000028078367300 0.0 459.77 -6.124867407928 -6.124867407928 -6.113588052168 -6.084984359048 0.0000 0.0000 0.0003 1.8314
2539 0.000027119737486 0.0 434.34 -6.124687098372 -6.124687098372 -6.113981151960 -6.085358219226 0.0000 0.0000 0.0003 1.8323
2540 0.000026403853125 0.0 406.33 -6.124482340200 -6.124482340200 -6.114395564018 -6.085754332721 0.0000 0.0000 0.0003 1.8333
2541 0.000025836251294 0.0 379.43 -6.124244923486 -6.124244923486 -6.114735108966 -6.086076655520 0.0000 0.0000 0.0003 1.8343
2542 0.000025429256606 0.0 357.71 -6.123968268653 -6.123968268653 -6.114897812192 -6.086223064719 0.0000 0.0000 0.0003 1.8352
2543 0.000025389655079 0.0 344.06 -6.123648574789 -6.123648574789 -6.114815805078 -6.086125189084 0.0000 0.0000 0.0003 1.8362
2544 0.000025800509708 0.0 338.90 -6.123285673438 -6.123285673438 -6.114486106874 -6.085779592010 0.0000 0.0000 0.0003 1.8371
2545 0.000026446549002 0.0 339.99 -6.122883037711 -6.122883037711 -6.113973976049 -6.085251414112 0.0000 0.0000 0.0003 1.8381
2546 0.000027038923828 0.0 343.41 -6.122447247352 -6.122447247352 -6.113386627529 -6.084647964381 0.0000 0.0000 0.0003 1.8390
2547 0.000027430355491 0.0 345.20 -6.121986970348 -6.121986970348 -6.112832249055 -6.084077561199 0.0000 0.0000 0.0003 1.8400
2548 0.000027534530112 0.0 342.68 -6.121511779378 -6.121511779378 -6.112386028459 -6.083615613342 0.0000 0.0000 0.0003 1.8409
2549 0.000027218295606 0.0 334.95 -6.121030925137 -6.121030925137 -6.112076751783 -6.083291256630 0.0000 0.0000 0.0003 1.8419
2550 0.000026423902928 0.0 322.65 -6.120552476184 -6.120552476184 -6.111893627837 -6.083093981158 0.0000 0.0000 0.0003 1.8429
2551 0.000025276295416 0.0 307.23 -6.120082712664 -6.120082712664 -6.111803085532 -6.082990267634 0.0000 0.0000 0.0003 1.8438
2552 0.000023940215134 0.0 290.34 -6.119626010444 -6.119626010444 -6.111765312825 -6.082940245667 0.0000 0.0000 0.0003 1.8448
2553 0.000022465208517 0.0 273.33 -6.119184957451 -6.119184957451 -6.111746636586 -6.082910230898 0.0000 0.0000 0.0003 1.8457
2554 0.000020888159064 0.0 256.81 -6.118760697566 -6.118760697566 -6.111731561795 -6.082884684765 0.0000 0.0000 0.0003 1.8467
2555 0.000019352831877 0.0 240.88 -6.118354220557 -6.118354220557 -6.111718757303 -6.082862109122 0.0000 0.0000 0.0003 1.8476
2556 0.000018015577683 0.0 225.57 -6.117966438860 -6.117966438860 -6.111708372327 -6.082842470211 0.0000 0.0000 0.0003 1.8486
2557 0.000016905471485 0.0 210.94 -6.117598148462 -6.117598148462 -6.111700284434 -6.082825587634 0.0000 0.0000 0.0003 1.8495
2558 0.000015965005239 0.0 197.03 -6.117250074633 -6.117250074633 -6.111694213819 -6.082811207740 0.0000 0.0000 0.0003 1.8505
2559 0.000015170181106 0.0 183.90 -6.116922927923 -6.116922927923 -6.111689894194 -6.082799054404 0.0000 0.0000 0.0003 1.8515
2560 0.000014505142675 0.0 171.58 -6.116617347423 -6.116617347423 -6.111687041742 -6.082788823471 0.0000 0.0000 0.0003 1.8524
2561 0.000013841996861 0.0 160.13 -6.116333861301 -6.116333861301 -6.111685293728 -6.082780241679 0.0000 0.0000 0.0003 1.8534
2562 0.000012996415843 0.0 149.58 -6.116072839761 -6.116072839761 -6.111684244290 -6.082773047045 0.0000 0.0000 0.0003 1.8543
2563 0.000011953426198 0.0 139.96 -6.115834630966 -6.115834630966 -6.111683730585 -6.082767049655 0.0000 0.0000 0.0003 1.8553
2564 0.000010895919984 0.0 131.30 -6.115619541161 -6.115619541161 -6.111683822271 -6.082762093212 0.0000 0.0000 0.0003 1.8562
2565 0.000009987582536 0.0 123.59 -6.115427799226 -6.115427799226 -6.111684644162 -6.082758095185 0.0000 0.0000 0.0003 1.8572
2566 0.000009262041163 0.0 116.85 -6.115259420638 -6.115259420638 -6.111686164602 -6.082754946247 0.0000 0.0000 0.0003 1.8581
2567 0.000008739812598 0.0 111.09 -6.115114375843 -6.115114375843 -6.111688403122 -6.082752601173 0.0000 0.0000 0.0003 1.8590
2568 0.000008457033898 0.0 106.30 -6.114992604002 -6.114992604002 -6.111691420507 -6.082751040371 0.0000 0.0000 0.0003 1.8600
2569 0.000008333509876 0.0 102.49 -6.114893929139 -6.114893929139 -6.111695132963 -6.082750216092 0.0000 0.0000 0.0003 1.8609
2570 0.000008193901771 0.0 99.65 -6.114818054523 -6.114818054523 -6.111699323341 -6.082750042448 0.0000 0.0000 0.0003 1.8619
2571 0.000007968391608 0.0 97.79 -6.114764592959 -6.114764592959 -6.111703804065 -6.082750357818 0.0000 0.0000 0.0003 1.8628
2572 0.000007725775829 0.0 96.90 -6.114733131938 -6.114733131938 -6.111708471955 -6.082750946841 0.0000 0.0000 0.0003 1.8637
2573 0.000007496274260 0.0 96.96 -6.114723152483 -6.114723152483 -6.111713037350 -6.082751446837 0.0000 0.0000 0.0003 1.8647
2574 0.000007230417149 0.0 97.98 -6.114734057295 -6.114734057295 -6.111716978662 -6.082751343346 0.0000 0.0000 0.0003 1.8656
2575 0.000006976084128 0.0 99.94 -6.114765246687 -6.114765246687 -6.111719756865 -6.082750007514 0.0000 0.0000 0.0003 1.8665
2576 0.000006908485157 0.0 102.85 -6.114816121486 -6.114816121486 -6.111720878253 -6.082746728986 0.0000 0.0000 0.0003 1.8675
2577 0.000007092750334 0.0 106.68 -6.114886022392 -6.114886022392 -6.111719680801 -6.082740739707 0.0000 0.0000 0.0003 1.8684
2578 0.000007382457635 0.0 111.45 -6.114974274334 -6.114974274334 -6.111715316600 -6.082731297657 0.0000 0.0000 0.0003 1.8693
2579 0.000007644535249 0.0 117.15 -6.115080305722 -6.115080305722 -6.111707116223 -6.082717826286 0.0000 0.0000 0.0003 1.8702
2580 0.000007925316997 0.0 123.74 -6.115203615269 -6.115203615269 -6.111694817890 -6.082699978039 0.0000 0.0000 0.0003 1.8711
2581 0.000008285095892 0.0 131.21 -6.115343715083 -6.115343715083 -6.111678470171 -6.082677703097 0.0000 0.0000 0.0003 1.8721
2582 0.000008638606776 0.0 139.50 -6.115500138166 -6.115500138166 -6.111658297925 -6.082651275230 0.0000 0.0000 0.0003 1.8730
2583 0.000008921364143 0.0 148.57 -6.115672553278 -6.115672553278 -6.111634890434 -6.082621313878 0.0000 0.0000 0.0003 1.8739
2584 0.000009248887090 0.0 158.35 -6.115860748631 -6.115860748631 -6.111609290920 -6.082588714851 0.0000 0.0000 0.0003 1.8748
2585 0.000009749583467 0.0 168.69 -6.116064514681 -6.116064514681 -6.111584670213 -6.082556493467 0.0000 0.0000 0.0003 1.8757
2586 0.000010369709674 0.0 178.88 -6.116283358154 -6.116283358154 -6.111575777296 -6.082539444214 0.0000 0.0000 0.0003 1.8766
2587 0.000010949078206 0.0 187.51 -6.116515363696 -6.116515363696 -6.111610983323 -6.082566135835 0.0000 0.0000 0.0003 1.8776
2588 0.000011392701739 0.0 192.95 -6.116756761565 -6.116756761565 -6.111722117188 -6.082668595109 0.0000 0.0000 0.0003 1.8785
2589 0.000011658300324 0.0 193.80 -6.117001817328 -6.117001817328 -6.111933191183 -6.082871044803 0.0000 0.0000 0.0003 1.8794
2590 0.000011657574887 0.0 189.59 -6.117242978772 -6.117242978772 -6.112244956673 -6.083174533268 0.0000 0.0000 0.0003 1.8803
2591 0.000011347542403 0.0 181.34 -6.117471498056 -6.117471498056 -6.112620971004 -6.083542857302 0.0000 0.0000 0.0003 1.8812
2592 0.000010924168933 0.0 171.83 -6.117678290733 -6.117678290733 -6.112984771458 -6.083899472324 0.0000 0.0000 0.0003 1.8821
2593 0.000010768149566 0.0 164.94 -6.117855133318 -6.117855133318 -6.113236236173 -6.084143846561 0.0000 0.0000 0.0003 1.8830
2594 0.000011146033867 0.0 164.32 -6.117996006108 -6.117996006108 -6.113285729750 -6.084185886716 0.0000 0.0000 0.0003 1.8839
2595 0.000012054337556 0.0 171.87 -6.118098081219 -6.118098081219 -6.113091679537 -6.083983713091 0.0000 0.0000 0.0003 1.8848
2596 0.000013381179967 0.0 186.90 -6.118162219571 -6.118162219571 -6.112681027136 -6.083564043491 0.0000 0.0000 0.0003 1.8857
2597 0.000015001452312 0.0 206.41 -6.118192716594 -6.118192716594 -6.112139367686 -6.083012342354 0.0000 0.0000 0.0003 1.8866
2598 0.000016630542782 0.0 226.42 -6.118196573575 -6.118196573575 -6.111576367182 -6.082438453497 0.0000 0.0000 0.0003 1.8875
2599 0.000017856463511 0.0 243.56 -6.118182302604 -6.118182302604 -6.111086311358 -6.081937124773 0.0000 0.0000 0.0003 1.8884
* Physical Quantities at step: 2600
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.11815859272 Hartree a.u.
kinetic energy = 3.58467 Hartree a.u.
electrostatic energy = -7.30492 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.69838 Hartree a.u.
n-l pseudopotential energy = 0.80448 Hartree a.u.
exchange-correlation energy = -2.50401 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-13.73 -9.82 -8.44 -4.89
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.100206
ATOMIC_POSITIONS
Si 0.93940705085505E+01 0.93940970774247E+01 0.99035748322021E+01
H 0.11353119144113E+02 0.11353434296773E+02 0.99172149064882E+01
H 0.10944526986063E+02 0.10943293532598E+02 0.77907807124837E+01
H 0.67339285725041E+01 0.10187454826175E+02 0.97505708690050E+01
H 0.10187339621944E+02 0.67339756172680E+01 0.97504400425425E+01
ATOMIC_VELOCITIES
Si 0.18294254991447E-04 0.18274263024476E-04 -0.12999203643699E-03
H 0.30566495106688E-03 0.30651124988207E-03 -0.14231754481830E-02
H -0.43225992015061E-03 -0.43270161633274E-03 0.13303084926253E-03
H -0.10648571964239E-02 0.65436069025537E-03 -0.98468523337336E-03
H 0.65421314866948E-03 -0.10648526693080E-02 -0.98299204471408E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 4.31E+01 2.4393E-02
2 3.09E+02 3.2691E+00
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2600 0.000018484205107 0.0 255.97 -6.118158592717 -6.118158592717 -6.110723164903 -6.081562677718 0.0000 0.0000 0.0003 1.8893
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.10s CPU 0.15s WALL ( 26 calls)
2601 0.000018676364430 0.0 263.47 -6.118133117685 -6.118133117685 -6.110496697042 -6.081324924093 0.0000 0.0000 0.0003 1.8902
2602 0.000018651402889 0.0 267.08 -6.118111894324 -6.118111894324 -6.110384225519 -6.081201150552 0.0000 0.0000 0.0003 1.8911
2603 0.000018474608809 0.0 268.34 -6.118099091336 -6.118099091336 -6.110347871591 -6.081153546072 0.0000 0.0000 0.0003 1.8920
2604 0.000018227371061 0.0 268.74 -6.118096917498 -6.118096917498 -6.110348975818 -6.081143438266 0.0000 0.0000 0.0003 1.8929
2605 0.000018117830956 0.0 269.27 -6.118105707344 -6.118105707344 -6.110360465849 -6.081143562116 0.0000 0.0000 0.0003 1.8938
2606 0.000018243718123 0.0 270.24 -6.118124750221 -6.118124750221 -6.110373235914 -6.081144702020 0.0000 0.0000 0.0003 1.8947
2607 0.000018420948191 0.0 271.63 -6.118153272767 -6.118153272767 -6.110386937899 -6.081146675641 0.0000 0.0000 0.0003 1.8956
2608 0.000018446704404 0.0 273.42 -6.118190538967 -6.118190538967 -6.110401254445 -6.081149350585 0.0000 0.0000 0.0003 1.8965
2609 0.000018388500408 0.0 275.61 -6.118235738251 -6.118235738251 -6.110415975796 -6.081152432312 0.0000 0.0000 0.0003 1.8974
2610 0.000018418430570 0.0 278.18 -6.118287950654 -6.118287950654 -6.110430779685 -6.081155410000 0.0000 0.0000 0.0003 1.8983
2611 0.000018531701276 0.0 281.10 -6.118346238007 -6.118346238007 -6.110444992418 -6.081157598962 0.0000 0.0000 0.0003 1.8992
2612 0.000018639808994 0.0 284.37 -6.118409671050 -6.118409671050 -6.110457682029 -6.081158140255 0.0000 0.0000 0.0003 1.9001
2613 0.000018796730437 0.0 287.99 -6.118477333998 -6.118477333998 -6.110467908624 -6.081156024704 0.0000 0.0000 0.0003 1.9010
2614 0.000019123924293 0.0 291.95 -6.118548379495 -6.118548379495 -6.110474760885 -6.081150204492 0.0000 0.0000 0.0003 1.9019
2615 0.000019584934125 0.0 296.25 -6.118622058273 -6.118622058273 -6.110477272987 -6.081139735490 0.0000 0.0000 0.0003 1.9028
2616 0.000020006394425 0.0 300.87 -6.118697684703 -6.118697684703 -6.110474553023 -6.081123884683 0.0000 0.0000 0.0003 1.9037
2617 0.000020282622923 0.0 305.79 -6.118774629293 -6.118774629293 -6.110466078471 -6.081102221379 0.0000 0.0000 0.0003 1.9046
2618 0.000020450015641 0.0 310.97 -6.118852457433 -6.118852457433 -6.110451930829 -6.081074778125 0.0000 0.0000 0.0003 1.9055
2619 0.000020607538181 0.0 316.35 -6.118930940357 -6.118930940357 -6.110432714086 -6.081042049344 0.0000 0.0000 0.0003 1.9064
2620 0.000020837698313 0.0 321.88 -6.119010005647 -6.119010005647 -6.110409432650 -6.081004948758 0.0000 0.0000 0.0003 1.9073
2621 0.000021174090382 0.0 327.49 -6.119089651147 -6.119089651147 -6.110383333024 -6.080964683766 0.0000 0.0000 0.0003 1.9082
2622 0.000021590146546 0.0 333.11 -6.119169995591 -6.119169995591 -6.110355787284 -6.080922650191 0.0000 0.0000 0.0003 1.9091
2623 0.000022051597097 0.0 338.69 -6.119251318811 -6.119251318811 -6.110328169602 -6.080880256097 0.0000 0.0000 0.0003 1.9100
2624 0.000022561629840 0.0 344.19 -6.119334039153 -6.119334039153 -6.110301764108 -6.080838784005 0.0000 0.0000 0.0003 1.9108
2625 0.000023104647738 0.0 349.59 -6.119418637960 -6.119418637960 -6.110277632484 -6.080799314085 0.0000 0.0000 0.0003 1.9117
2626 0.000023592059626 0.0 354.88 -6.119505538347 -6.119505538347 -6.110256426156 -6.080762589860 0.0000 0.0000 0.0003 1.9126
2627 0.000023935865416 0.0 360.08 -6.119595207431 -6.119595207431 -6.110238519534 -6.080729077177 0.0000 0.0000 0.0003 1.9135
2628 0.000024153498131 0.0 365.19 -6.119688160498 -6.119688160498 -6.110224133842 -6.080698982674 0.0000 0.0000 0.0003 1.9144
2629 0.000024332899836 0.0 370.24 -6.119784885012 -6.119784885012 -6.110213337925 -6.080672289106 0.0000 0.0000 0.0003 1.9153
2630 0.000024555296694 0.0 375.28 -6.119885786624 -6.119885786624 -6.110206014329 -6.080648798368 0.0000 0.0000 0.0003 1.9162
2631 0.000024887827742 0.0 380.33 -6.119991241052 -6.119991241052 -6.110201954633 -6.080628234053 0.0000 0.0000 0.0003 1.9171
2632 0.000025363524496 0.0 385.42 -6.120101584391 -6.120101584391 -6.110200901319 -6.080610303285 0.0000 0.0000 0.0003 1.9180
2633 0.000025929300298 0.0 390.59 -6.120217017856 -6.120217017856 -6.110202472903 -6.080594673839 0.0000 0.0000 0.0003 1.9189
2634 0.000026498547631 0.0 395.87 -6.120337708314 -6.120337708314 -6.110206314919 -6.080581072571 0.0000 0.0000 0.0003 1.9199
2635 0.000027052524770 0.0 401.29 -6.120463811895 -6.120463811895 -6.110212218346 -6.080569302656 0.0000 0.0000 0.0003 1.9208
2636 0.000027607135783 0.0 406.86 -6.120595382671 -6.120595382671 -6.110220057105 -6.080559214615 0.0000 0.0000 0.0003 1.9217
2637 0.000028108068234 0.0 412.49 -6.120732320486 -6.120732320486 -6.110231946231 -6.080552972022 0.0000 0.0000 0.0003 1.9226
2638 0.000028466453170 0.0 417.53 -6.120874096344 -6.120874096344 -6.110260647822 -6.080563435763 0.0000 0.0000 0.0003 1.9235
2639 0.000028664820529 0.0 420.76 -6.121018878112 -6.121018878112 -6.110330407010 -6.080614918642 0.0000 0.0000 0.0003 1.9244
2640 0.000028720273274 0.0 420.77 -6.121163203275 -6.121163203275 -6.110467675811 -6.080733963243 0.0000 0.0000 0.0003 1.9253
2641 0.000028584282690 0.0 416.39 -6.121301901756 -6.121301901756 -6.110691443217 -6.080939771384 0.0000 0.0000 0.0003 1.9262
2642 0.000028158375116 0.0 407.27 -6.121428259180 -6.121428259180 -6.111000296016 -6.081231227058 0.0000 0.0000 0.0003 1.9271
2643 0.000027444509526 0.0 394.36 -6.121534603243 -6.121534603243 -6.111361099397 -6.081575380490 0.0000 0.0000 0.0003 1.9280
2644 0.000026605467698 0.0 380.11 -6.121613076496 -6.121613076496 -6.111706983302 -6.081905312814 0.0000 0.0000 0.0003 1.9289
2645 0.000025823434736 0.0 367.95 -6.121656608333 -6.121656608333 -6.111951176995 -6.082134058083 0.0000 0.0000 0.0003 1.9299
2646 0.000025196988665 0.0 361.13 -6.121659893601 -6.121659893601 -6.112015583135 -6.082183261891 0.0000 0.0000 0.0003 1.9308
2647 0.000024845289734 0.0 361.43 -6.121620216687 -6.121620216687 -6.111862449361 -6.082014783452 0.0000 0.0000 0.0003 1.9317
2648 0.000024930233757 0.0 368.42 -6.121537918962 -6.121537918962 -6.111511958949 -6.081648344041 0.0000 0.0000 0.0003 1.9326
2649 0.000025423260174 0.0 379.65 -6.121416261115 -6.121416261115 -6.111034884225 -6.081154505643 0.0000 0.0000 0.0003 1.9335
2650 0.000026023636102 0.0 391.73 -6.121260741969 -6.121260741969 -6.110524596932 -6.080626827534 0.0000 0.0000 0.0003 1.9344
2651 0.000026478314332 0.0 401.62 -6.121078177928 -6.121078177928 -6.110064275384 -6.080148767555 0.0000 0.0000 0.0003 1.9353
2652 0.000026817209866 0.0 407.48 -6.120875744541 -6.120875744541 -6.109704658598 -6.079771168118 0.0000 0.0000 0.0003 1.9363
2653 0.000027105720936 0.0 408.91 -6.120660182534 -6.120660182534 -6.109458747657 -6.079507148120 0.0000 0.0000 0.0003 1.9372
2654 0.000027218306257 0.0 406.58 -6.120437257703 -6.120437257703 -6.109310432939 -6.079340901774 0.0000 0.0000 0.0003 1.9381
2655 0.000027058695282 0.0 401.72 -6.120211392386 -6.120211392386 -6.109228974136 -6.079241922792 0.0000 0.0000 0.0003 1.9390
2656 0.000026763325369 0.0 395.59 -6.119985567734 -6.119985567734 -6.109181675062 -6.079177463050 0.0000 0.0000 0.0003 1.9399
2657 0.000026468324187 0.0 389.09 -6.119761481785 -6.119761481785 -6.109143992228 -6.079122880326 0.0000 0.0000 0.0003 1.9409
2658 0.000026084803290 0.0 382.56 -6.119540067818 -6.119540067818 -6.109107190422 -6.079069538449 0.0000 0.0000 0.0003 1.9418
2659 0.000025528212188 0.0 376.01 -6.119322333628 -6.119322333628 -6.109072092324 -6.079018347383 0.0000 0.0000 0.0003 1.9427
2660 0.000024972183328 0.0 369.43 -6.119109371122 -6.119109371122 -6.109039859116 -6.078970297212 0.0000 0.0000 0.0003 1.9436
2661 0.000024628315917 0.0 362.85 -6.118902229893 -6.118902229893 -6.109011308074 -6.078925995648 0.0000 0.0000 0.0003 1.9446
2662 0.000024425233278 0.0 356.30 -6.118701956360 -6.118701956360 -6.108986691211 -6.078885766654 0.0000 0.0000 0.0003 1.9455
2663 0.000024180503691 0.0 349.86 -6.118509517295 -6.118509517295 -6.108965870486 -6.078849652820 0.0000 0.0000 0.0003 1.9464
2664 0.000023934707364 0.0 343.58 -6.118325827226 -6.118325827226 -6.108948799566 -6.078817562823 0.0000 0.0000 0.0003 1.9473
2665 0.000023820440457 0.0 337.50 -6.118151677874 -6.118151677874 -6.108935438571 -6.078789317351 0.0000 0.0000 0.0003 1.9483
2666 0.000023725035019 0.0 331.68 -6.117987706396 -6.117987706396 -6.108925466526 -6.078764698801 0.0000 0.0000 0.0003 1.9492
2667 0.000023406346024 0.0 326.18 -6.117834387297 -6.117834387297 -6.108918457158 -6.078743511247 0.0000 0.0000 0.0003 1.9501
2668 0.000022883286833 0.0 321.03 -6.117692032952 -6.117692032952 -6.108914314994 -6.078725626520 0.0000 0.0000 0.0003 1.9511
2669 0.000022394266354 0.0 316.24 -6.117560769901 -6.117560769901 -6.108913225554 -6.078710976806 0.0000 0.0000 0.0003 1.9520
2670 0.000022031363552 0.0 311.82 -6.117440468943 -6.117440468943 -6.108915211833 -6.078699477457 0.0000 0.0000 0.0003 1.9529
2671 0.000021718305433 0.0 307.79 -6.117330827658 -6.117330827658 -6.108920176833 -6.078691091728 0.0000 0.0000 0.0003 1.9538
2672 0.000021481736434 0.0 304.13 -6.117231247234 -6.117231247234 -6.108928000675 -6.078685656991 0.0000 0.0000 0.0003 1.9548
2673 0.000021436117213 0.0 300.83 -6.117140878218 -6.117140878218 -6.108938459940 -6.078682819631 0.0000 0.0000 0.0003 1.9557
2674 0.000021537752845 0.0 297.89 -6.117058716201 -6.117058716201 -6.108950938501 -6.078681991857 0.0000 0.0000 0.0003 1.9566
2675 0.000021597707468 0.0 295.30 -6.116983536537 -6.116983536537 -6.108964291485 -6.078682202421 0.0000 0.0000 0.0003 1.9576
2676 0.000021522022984 0.0 293.07 -6.116913904166 -6.116913904166 -6.108977046681 -6.078682057653 0.0000 0.0000 0.0003 1.9585
2677 0.000021356293877 0.0 291.20 -6.116848287218 -6.116848287218 -6.108987483609 -6.078679775934 0.0000 0.0000 0.0003 1.9594
2678 0.000021131358556 0.0 289.70 -6.116785166481 -6.116785166481 -6.108993547436 -6.078673255691 0.0000 0.0000 0.0003 1.9603
2679 0.000020847544393 0.0 288.59 -6.116723103095 -6.116723103095 -6.108993026141 -6.078660267995 0.0000 0.0000 0.0003 1.9613
2680 0.000020581886574 0.0 287.87 -6.116660787920 -6.116660787920 -6.108983962788 -6.078638761759 0.0000 0.0000 0.0003 1.9622
2681 0.000020435536510 0.0 287.54 -6.116597048810 -6.116597048810 -6.108964828035 -6.078607089399 0.0000 0.0000 0.0003 1.9631
2682 0.000020413211207 0.0 287.57 -6.116531041147 -6.116531041147 -6.108934701499 -6.078564309402 0.0000 0.0000 0.0003 1.9641
2683 0.000020493262581 0.0 287.92 -6.116462421895 -6.116462421895 -6.108893608523 -6.078510453716 0.0000 0.0000 0.0003 1.9650
2684 0.000020707912866 0.0 288.53 -6.116391227711 -6.116391227711 -6.108842567474 -6.078446495758 0.0000 0.0000 0.0003 1.9659
2685 0.000021002958053 0.0 289.31 -6.116317813027 -6.116317813027 -6.108783320314 -6.078374222096 0.0000 0.0000 0.0003 1.9668
2686 0.000021162963575 0.0 290.19 -6.116242955729 -6.116242955729 -6.108718078024 -6.078296052915 0.0000 0.0000 0.0003 1.9678
2687 0.000021037892197 0.0 291.11 -6.116167883731 -6.116167883731 -6.108649443784 -6.078214738322 0.0000 0.0000 0.0003 1.9687
2688 0.000020729773891 0.0 292.01 -6.116094138987 -6.116094138987 -6.108580239234 -6.078132997572 0.0000 0.0000 0.0003 1.9696
2689 0.000020427857580 0.0 292.84 -6.116023413022 -6.116023413022 -6.108513037965 -6.078053216713 0.0000 0.0000 0.0003 1.9705
2690 0.000020185146409 0.0 293.62 -6.115957520326 -6.115957520326 -6.108449823325 -6.077977328628 0.0000 0.0000 0.0003 1.9715
2691 0.000019987058566 0.0 294.36 -6.115898260311 -6.115898260311 -6.108391913810 -6.077906668324 0.0000 0.0000 0.0003 1.9724
2692 0.000019911655913 0.0 295.03 -6.115847458472 -6.115847458472 -6.108342260279 -6.077844110956 0.0000 0.0000 0.0003 1.9733
2693 0.000020026447023 0.0 295.12 -6.115806504110 -6.115806504110 -6.108312766402 -6.077801506954 0.0000 0.0000 0.0003 1.9743
2694 0.000020181542198 0.0 293.66 -6.115775535293 -6.115775535293 -6.108324778552 -6.077800399478 0.0000 0.0000 0.0003 1.9752
2695 0.000020091365653 0.0 289.51 -6.115753085980 -6.115753085980 -6.108401005518 -6.077863876337 0.0000 0.0000 0.0003 1.9761
2696 0.000019603894380 0.0 281.77 -6.115736050670 -6.115736050670 -6.108557802581 -6.078008583545 0.0000 0.0000 0.0003 1.9770
2697 0.000018731123539 0.0 270.17 -6.115719761217 -6.115719761217 -6.108794335098 -6.078233839484 0.0000 0.0000 0.0003 1.9780
2698 0.000017534745893 0.0 255.56 -6.115698433520 -6.115698433520 -6.109082785068 -6.078511916566 0.0000 0.0000 0.0003 1.9789
2699 0.000016187894995 0.0 240.05 -6.115665742707 -6.115665742707 -6.109366404298 -6.078785980626 0.0000 0.0000 0.0003 1.9798
* Physical Quantities at step: 2700
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.11561552671 Hartree a.u.
kinetic energy = 3.54314 Hartree a.u.
electrostatic energy = -7.28199 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.68631 Hartree a.u.
n-l pseudopotential energy = 0.79644 Hartree a.u.
exchange-correlation energy = -2.48689 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-13.43 -9.07 -8.21 -5.35
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.068767
ATOMIC_POSITIONS
Si 0.93985177945911E+01 0.93985438095225E+01 0.98616817204514E+01
H 0.11574830204306E+02 0.11575441657794E+02 0.98781128568720E+01
H 0.10550205871016E+02 0.10548885237213E+02 0.78328075475406E+01
H 0.66467493125014E+01 0.10315182220872E+02 0.94652918795156E+01
H 0.10315139161848E+02 0.66466750130617E+01 0.94661004655323E+01
ATOMIC_VELOCITIES
Si 0.15831382671472E-05 0.16403109015517E-05 -0.13644884656688E-03
H 0.18804549655360E-03 0.18905628989735E-03 0.23401933123585E-03
H -0.12267460337492E-02 -0.12279979904636E-02 0.11824974383012E-04
H 0.10445286765344E-02 -0.75417918332654E-04 -0.62595738127225E-03
H -0.74784697025043E-04 0.10437986927742E-02 -0.62165741301884E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.15E+00 2.7080E-02
2 2.83E+02 3.3078E+00
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2700 0.000015035601330 0.0 226.55 -6.115615526714 -6.115615526714 -6.109570765225 -6.078981235621 0.0000 0.0000 0.0003 1.9807
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.11s CPU 0.15s WALL ( 27 calls)
2701 0.000014368110994 0.0 217.89 -6.115542562231 -6.115542562231 -6.109627164258 -6.079028537767 0.0000 0.0000 0.0003 1.9817
2702 0.000014210087925 0.0 215.69 -6.115443344837 -6.115443344837 -6.109499273230 -6.078891286362 0.0000 0.0000 0.0003 1.9826
2703 0.000014443924654 0.0 219.71 -6.115316533969 -6.115316533969 -6.109199404765 -6.078581633466 0.0000 0.0000 0.0003 1.9835
2704 0.000014942256176 0.0 227.90 -6.115162900895 -6.115162900895 -6.108784557438 -6.078156476908 0.0000 0.0000 0.0003 1.9844
2705 0.000015489001011 0.0 237.32 -6.114984820486 -6.114984820486 -6.108333907156 -6.077695089775 0.0000 0.0000 0.0003 1.9854
2706 0.000015821714283 0.0 245.21 -6.114785669197 -6.114785669197 -6.107920387994 -6.077270674914 0.0000 0.0000 0.0003 1.9863
2707 0.000015870870432 0.0 249.79 -6.114569318654 -6.114569318654 -6.107590210569 -6.076929617852 0.0000 0.0000 0.0003 1.9872
2708 0.000015758049245 0.0 250.59 -6.114339517005 -6.114339517005 -6.107356552031 -6.076685129115 0.0000 0.0000 0.0003 1.9881
2709 0.000015558765135 0.0 248.10 -6.114099350925 -6.114099350925 -6.107205642066 -6.076523517619 0.0000 0.0000 0.0003 1.9890
2710 0.000015245660893 0.0 243.39 -6.113851168007 -6.113851168007 -6.107109173042 -6.076416623417 0.0000 0.0000 0.0003 1.9900
2711 0.000014844274534 0.0 237.62 -6.113596586054 -6.113596586054 -6.107036127491 -6.076333475552 0.0000 0.0000 0.0003 1.9909
2712 0.000014466646203 0.0 231.68 -6.113336725854 -6.113336725854 -6.106961742984 -6.076249226734 0.0000 0.0000 0.0003 1.9918
2713 0.000014167991024 0.0 225.92 -6.113072471694 -6.113072471694 -6.106876356138 -6.076154158231 0.0000 0.0000 0.0003 1.9927
2714 0.000013883822093 0.0 220.29 -6.112805190390 -6.112805190390 -6.106781901258 -6.076050262284 0.0000 0.0000 0.0003 1.9936
2715 0.000013556641444 0.0 214.71 -6.112536857690 -6.112536857690 -6.106682131277 -6.075941345795 0.0000 0.0000 0.0003 1.9946
2716 0.000013213312184 0.0 209.09 -6.112269881926 -6.112269881926 -6.106580919905 -6.075831255409 0.0000 0.0000 0.0003 1.9955
2717 0.000012858438655 0.0 203.43 -6.112006935152 -6.112006935152 -6.106481701093 -6.075723422345 0.0000 0.0000 0.0003 1.9964
2718 0.000012436703673 0.0 197.71 -6.111750897692 -6.111750897692 -6.106387223440 -6.075620652729 0.0000 0.0000 0.0003 1.9973
2719 0.000011955670891 0.0 192.00 -6.111504649209 -6.111504649209 -6.106299525994 -6.075524978892 0.0000 0.0000 0.0003 1.9982
2720 0.000011523345941 0.0 186.37 -6.111270870427 -6.111270870427 -6.106220012687 -6.075437695011 0.0000 0.0000 0.0003 1.9991
2721 0.000011205439230 0.0 180.90 -6.111051873486 -6.111051873486 -6.106149394768 -6.075359441473 0.0000 0.0000 0.0003 2.0000
2722 0.000010938261036 0.0 175.68 -6.110849590445 -6.110849590445 -6.106087803698 -6.075290404341 0.0000 0.0000 0.0003 2.0009
2723 0.000010648075347 0.0 170.81 -6.110665524551 -6.110665524551 -6.106035074731 -6.075230479503 0.0000 0.0000 0.0003 2.0019
2724 0.000010358296854 0.0 166.35 -6.110500609010 -6.110500609010 -6.105990952260 -6.075179371348 0.0000 0.0000 0.0003 2.0028
2725 0.000010108660386 0.0 162.35 -6.110355136371 -6.110355136371 -6.105955110944 -6.075136695708 0.0000 0.0000 0.0003 2.0037
2726 0.000009868561331 0.0 158.84 -6.110228701283 -6.110228701283 -6.105927018023 -6.075101929857 0.0000 0.0000 0.0003 2.0046
2727 0.000009616301848 0.0 155.81 -6.110120347384 -6.110120347384 -6.105906027979 -6.075074428837 0.0000 0.0000 0.0003 2.0055
2728 0.000009419469575 0.0 153.27 -6.110028557613 -6.110028557613 -6.105891290827 -6.075053254191 0.0000 0.0000 0.0003 2.0064
2729 0.000009346056245 0.0 151.17 -6.109951276813 -6.109951276813 -6.105881524987 -6.075037036284 0.0000 0.0000 0.0003 2.0073
2730 0.000009335815243 0.0 149.51 -6.109885931214 -6.109885931214 -6.105874716466 -6.075023802217 0.0000 0.0000 0.0003 2.0082
2731 0.000009267253315 0.0 148.28 -6.109829638252 -6.109829638252 -6.105868142952 -6.075010932580 0.0000 0.0000 0.0003 2.0091
2732 0.000009122773020 0.0 147.49 -6.109779381294 -6.109779381294 -6.105858513744 -6.074995135694 0.0000 0.0000 0.0003 2.0100
2733 0.000008988153141 0.0 147.15 -6.109732246942 -6.109732246942 -6.105842203808 -6.074972681647 0.0000 0.0000 0.0003 2.0109
2734 0.000008907382479 0.0 147.30 -6.109685508393 -6.109685508393 -6.105815396488 -6.074939689686 0.0000 0.0000 0.0003 2.0118
2735 0.000008853930571 0.0 147.96 -6.109636845550 -6.109636845550 -6.105774574057 -6.074892647272 0.0000 0.0000 0.0003 2.0127
2736 0.000008846972147 0.0 149.16 -6.109584559183 -6.109584559183 -6.105717154144 -6.074828930585 0.0000 0.0000 0.0003 2.0136
2737 0.000008957559524 0.0 150.88 -6.109527761542 -6.109527761542 -6.105641990573 -6.074747300082 0.0000 0.0000 0.0003 2.0145
2738 0.000009173732318 0.0 153.08 -6.109466416364 -6.109466416364 -6.105549497944 -6.074648161146 0.0000 0.0000 0.0003 2.0154
2739 0.000009366944327 0.0 155.71 -6.109401342286 -6.109401342286 -6.105441625865 -6.074533573007 0.0000 0.0000 0.0003 2.0162
2740 0.000009450250213 0.0 158.66 -6.109334181737 -6.109334181737 -6.105321726388 -6.074406958920 0.0000 0.0000 0.0003 2.0171
2741 0.000009474276965 0.0 161.86 -6.109267305197 -6.109267305197 -6.105194155749 -6.074272612468 0.0000 0.0000 0.0003 2.0180
2742 0.000009525900811 0.0 165.22 -6.109203652638 -6.109203652638 -6.105063602638 -6.074135126971 0.0000 0.0000 0.0003 2.0189
2743 0.000009616446345 0.0 168.71 -6.109146473866 -6.109146473866 -6.104934371106 -6.073998789173 0.0000 0.0000 0.0003 2.0198
2744 0.000009730501939 0.0 172.33 -6.109099177756 -6.109099177756 -6.104810057540 -6.073867205848 0.0000 0.0000 0.0003 2.0207
2745 0.000009907061729 0.0 176.09 -6.109065130484 -6.109065130484 -6.104693395110 -6.073743065477 0.0000 0.0000 0.0003 2.0216
2746 0.000010189629720 0.0 180.08 -6.109047469637 -6.109047469637 -6.104586185140 -6.073628118090 0.0000 0.0000 0.0003 2.0224
2747 0.000010539761122 0.0 184.38 -6.109048865901 -6.109048865901 -6.104489253714 -6.073523217209 0.0000 0.0000 0.0003 2.0233
2748 0.000010873083444 0.0 188.98 -6.109071510243 -6.109071510243 -6.104405189745 -6.073431023572 0.0000 0.0000 0.0003 2.0242
2749 0.000011145616132 0.0 193.41 -6.109116697728 -6.109116697728 -6.104345516235 -6.073363101476 0.0000 0.0000 0.0003 2.0251
2750 0.000011342144690 0.0 196.74 -6.109184005218 -6.109184005218 -6.104330525253 -6.073339784402 0.0000 0.0000 0.0003 2.0260
2751 0.000011418381978 0.0 197.93 -6.109271022823 -6.109271022823 -6.104381437507 -6.073382404902 0.0000 0.0000 0.0003 2.0268
2752 0.000011349584847 0.0 196.10 -6.109373360719 -6.109373360719 -6.104512768351 -6.073505610744 0.0000 0.0000 0.0003 2.0277
2753 0.000011211870236 0.0 191.00 -6.109484851059 -6.109484851059 -6.104722046124 -6.073706984711 0.0000 0.0000 0.0003 2.0286
2754 0.000011128292272 0.0 183.47 -6.109597934605 -6.109597934605 -6.104980603513 -6.073957854852 0.0000 0.0000 0.0003 2.0295
2755 0.000011191972515 0.0 175.47 -6.109704321118 -6.109704321118 -6.105231900647 -6.074201648469 0.0000 0.0000 0.0003 2.0303
2756 0.000011508485620 0.0 169.75 -6.109795930248 -6.109795930248 -6.105402638536 -6.074364923277 0.0000 0.0000 0.0003 2.0312
2757 0.000012203357701 0.0 168.92 -6.109865781743 -6.109865781743 -6.105425443725 -6.074380031635 0.0000 0.0000 0.0003 2.0321
2758 0.000013286648281 0.0 174.47 -6.109908734724 -6.109908734724 -6.105264174948 -6.074210589377 0.0000 0.0000 0.0003 2.0329
2759 0.000014600784034 0.0 186.07 -6.109922027526 -6.109922027526 -6.104929099839 -6.073866765408 0.0000 0.0000 0.0003 2.0338
2760 0.000015946816031 0.0 201.74 -6.109905549937 -6.109905549937 -6.104473311854 -6.073401643369 0.0000 0.0000 0.0003 2.0347
2761 0.000017193460379 0.0 218.65 -6.109861559084 -6.109861559084 -6.103971913121 -6.072890347182 0.0000 0.0000 0.0003 2.0355
2762 0.000018272196768 0.0 234.15 -6.109794096074 -6.109794096074 -6.103495426281 -6.072403471453 0.0000 0.0000 0.0003 2.0364
2763 0.000019161944395 0.0 246.51 -6.109708204024 -6.109708204024 -6.103090182475 -6.071987461362 0.0000 0.0000 0.0003 2.0373
2764 0.000019893534241 0.0 255.24 -6.109609329235 -6.109609329235 -6.102772267766 -6.071658510676 0.0000 0.0000 0.0003 2.0381
2765 0.000020505422456 0.0 260.76 -6.109502804511 -6.109502804511 -6.102533078921 -6.071408117699 0.0000 0.0000 0.0003 2.0390
2766 0.000020995202461 0.0 264.06 -6.109393499824 -6.109393499824 -6.102350403556 -6.071214183452 0.0000 0.0000 0.0003 2.0399
2767 0.000021320504415 0.0 266.20 -6.109285533996 -6.109285533996 -6.102198885378 -6.071051463200 0.0000 0.0000 0.0003 2.0407
2768 0.000021444760247 0.0 268.06 -6.109182220614 -6.109182220614 -6.102057490752 -6.070898989067 0.0000 0.0000 0.0003 2.0416
2769 0.000021396817772 0.0 270.05 -6.109086185159 -6.109086185159 -6.101917682880 -6.070748198430 0.0000 0.0000 0.0003 2.0425
2770 0.000021258057115 0.0 272.18 -6.109000048067 -6.109000048067 -6.101781204175 -6.070600746706 0.0000 0.0000 0.0003 2.0433
2771 0.000021118733020 0.0 274.46 -6.108926346327 -6.108926346327 -6.101650777677 -6.070459260597 0.0000 0.0000 0.0003 2.0442
2772 0.000021081465549 0.0 276.90 -6.108867322891 -6.108867322891 -6.101528244537 -6.070325472077 0.0000 0.0000 0.0003 2.0450
2773 0.000021249759267 0.0 279.56 -6.108824923019 -6.108824923019 -6.101414669028 -6.070200333800 0.0000 0.0000 0.0003 2.0459
2774 0.000021658454592 0.0 282.50 -6.108800729165 -6.108800729165 -6.101310402672 -6.070084151914 0.0000 0.0000 0.0003 2.0468
2775 0.000022235224719 0.0 285.80 -6.108795863607 -6.108795863607 -6.101215230930 -6.069976770716 0.0000 0.0000 0.0003 2.0476
2776 0.000022822915699 0.0 289.54 -6.108810892211 -6.108810892211 -6.101128554611 -6.069877731676 0.0000 0.0000 0.0003 2.0485
2777 0.000023251752727 0.0 293.75 -6.108845839952 -6.108845839952 -6.101049601855 -6.069786413605 0.0000 0.0000 0.0003 2.0493
2778 0.000023430185309 0.0 298.49 -6.108900229998 -6.108900229998 -6.100977601346 -6.069702115731 0.0000 0.0000 0.0003 2.0502
2779 0.000023389878873 0.0 303.76 -6.108973123647 -6.108973123647 -6.100911883629 -6.069624114903 0.0000 0.0000 0.0003 2.0511
2780 0.000023262494756 0.0 309.54 -6.109063147226 -6.109063147226 -6.100851828730 -6.069551637309 0.0000 0.0000 0.0003 2.0519
2781 0.000023215539413 0.0 315.83 -6.109168537282 -6.109168537282 -6.100796723980 -6.069483781176 0.0000 0.0000 0.0003 2.0528
2782 0.000023383593511 0.0 322.58 -6.109287233758 -6.109287233758 -6.100745645184 -6.069419467121 0.0000 0.0000 0.0003 2.0537
2783 0.000023807608016 0.0 329.77 -6.109416900288 -6.109416900288 -6.100697262573 -6.069357304866 0.0000 0.0000 0.0003 2.0545
2784 0.000024418613443 0.0 337.38 -6.109555072660 -6.109555072660 -6.100649790348 -6.069295558818 0.0000 0.0000 0.0003 2.0554
2785 0.000025084535917 0.0 345.41 -6.109699309067 -6.109699309067 -6.100601037591 -6.069232151700 0.0000 0.0000 0.0003 2.0562
2786 0.000025684358058 0.0 353.87 -6.109847302026 -6.109847302026 -6.100548582761 -6.069164764428 0.0000 0.0000 0.0003 2.0571
2787 0.000026123851801 0.0 362.74 -6.109996828390 -6.109996828390 -6.100489870683 -6.069090917106 0.0000 0.0000 0.0003 2.0580
2788 0.000026338873746 0.0 372.05 -6.110145964556 -6.110145964556 -6.100422573203 -6.069008326377 0.0000 0.0000 0.0003 2.0588
2789 0.000026343733395 0.0 381.79 -6.110293259994 -6.110293259994 -6.100344959010 -6.068915227159 0.0000 0.0000 0.0003 2.0597
2790 0.000026265757902 0.0 391.91 -6.110437823289 -6.110437823289 -6.100256230307 -6.068810675378 0.0000 0.0000 0.0003 2.0606
2791 0.000026269227332 0.0 402.39 -6.110579223427 -6.110579223427 -6.100156580089 -6.068694682206 0.0000 0.0000 0.0003 2.0614
2792 0.000026440511965 0.0 413.13 -6.110717529589 -6.110717529589 -6.100047211622 -6.068568349328 0.0000 0.0000 0.0003 2.0623
2793 0.000026774363938 0.0 424.06 -6.110853263736 -6.110853263736 -6.099930161181 -6.068433706137 0.0000 0.0000 0.0003 2.0632
2794 0.000027241542312 0.0 435.08 -6.110987428608 -6.110987428608 -6.099808162860 -6.068293507355 0.0000 0.0000 0.0003 2.0640
2795 0.000027828507880 0.0 446.10 -6.111121365171 -6.111121365171 -6.099684302298 -6.068150847121 0.0000 0.0000 0.0003 2.0649
2796 0.000028481904950 0.0 457.05 -6.111256599544 -6.111256599544 -6.099561584531 -6.068008781947 0.0000 0.0000 0.0003 2.0658
2797 0.000029058577737 0.0 467.89 -6.111394764884 -6.111394764884 -6.099442614975 -6.067870060831 0.0000 0.0000 0.0003 2.0666
2798 0.000029426684705 0.0 478.59 -6.111537476518 -6.111537476518 -6.099329454522 -6.067736878145 0.0000 0.0000 0.0003 2.0675
2799 0.000029595993885 0.0 489.17 -6.111686252842 -6.111686252842 -6.099223650381 -6.067610773163 0.0000 0.0000 0.0003 2.0684
* Physical Quantities at step: 2800
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.11184243865 Hartree a.u.
kinetic energy = 3.67597 Hartree a.u.
electrostatic energy = -7.35650 Hartree a.u.
esr = 0.00001 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.72253 Hartree a.u.
n-l pseudopotential energy = 0.82867 Hartree a.u.
exchange-correlation energy = -2.53744 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-14.12 -9.71 -8.46 -5.04
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.047941
ATOMIC_POSITIONS
Si 0.93939473063114E+01 0.93940361201086E+01 0.98180261696977E+01
H 0.11383144184151E+02 0.11384156171994E+02 0.98034823225547E+01
H 0.10721897065794E+02 0.10718892368703E+02 0.78835022233527E+01
H 0.68253754417191E+01 0.10276633011489E+02 0.93947464092673E+01
H 0.10276862335486E+02 0.68250985620249E+01 0.93973923000691E+01
ATOMIC_VELOCITIES
Si -0.31202424085053E-04 -0.30836392698463E-04 -0.22898131675997E-03
H -0.66460620083170E-03 -0.66215596293245E-03 0.89619232214316E-03
H 0.21517835834847E-02 0.21406952092501E-02 0.32955821876901E-03
H -0.81351921441222E-03 0.17344855632234E-03 -0.13610218422333E-03
H 0.17469826720323E-03 -0.81388379460076E-03 -0.12694811942771E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2.83E+01 2.7807E-02
2 6.17E+02 3.5100E+00
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2800 0.000029659229922 0.0 499.59 -6.111842438651 -6.111842438651 -6.099127060444 -6.067493513099 0.0000 0.0000 0.0003 2.0693
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.11s CPU 0.16s WALL ( 28 calls)
2801 0.000029665442614 0.0 509.47 -6.112007050130 -6.112007050130 -6.099049007621 -6.067394382654 0.0000 0.0000 0.0003 2.0702
2802 0.000029653001419 0.0 517.81 -6.112179716956 -6.112179716956 -6.099009397986 -6.067333289440 0.0000 0.0000 0.0003 2.0710
2803 0.000029738821668 0.0 523.35 -6.112358191577 -6.112358191577 -6.099032430644 -6.067334403237 0.0000 0.0000 0.0003 2.0719
2804 0.000030034337923 0.0 524.86 -6.112538268477 -6.112538268477 -6.099138929679 -6.067418577808 0.0000 0.0000 0.0003 2.0728
2805 0.000030496333774 0.0 521.64 -6.112713953952 -6.112713953952 -6.099335387299 -6.067592531946 0.0000 0.0000 0.0003 2.0737
2806 0.000030984351000 0.0 514.07 -6.112877789421 -6.112877789421 -6.099602278930 -6.067837074223 0.0000 0.0000 0.0003 2.0746
2807 0.000031474257556 0.0 503.85 -6.113021338107 -6.113021338107 -6.099888132409 -6.068100907298 0.0000 0.0000 0.0003 2.0755
2808 0.000032080315228 0.0 493.88 -6.113136151427 -6.113136151427 -6.100116335797 -6.068307359260 0.0000 0.0000 0.0003 2.0764
2809 0.000032880988465 0.0 487.38 -6.113214984739 -6.113214984739 -6.100206790726 -6.068376177876 0.0000 0.0000 0.0003 2.0773
2810 0.000033905203776 0.0 486.73 -6.113252928996 -6.113252928996 -6.100105754158 -6.068253395531 0.0000 0.0000 0.0003 2.0782
2811 0.000035277917892 0.0 492.46 -6.113247908339 -6.113247908339 -6.099809052745 -6.067934454197 0.0000 0.0000 0.0003 2.0790
2812 0.000037121234452 0.0 503.05 -6.113200838497 -6.113200838497 -6.099365305267 -6.067467609015 0.0000 0.0000 0.0003 2.0799
2813 0.000039227679069 0.0 515.65 -6.113115384397 -6.113115384397 -6.098856710267 -6.066935115306 0.0000 0.0000 0.0003 2.0808
2814 0.000041067933494 0.0 527.25 -6.112997200488 -6.112997200488 -6.098368407558 -6.066422616033 0.0000 0.0000 0.0003 2.0818
2815 0.000042242097837 0.0 535.64 -6.112852902521 -6.112852902521 -6.097962350902 -6.065992550744 0.0000 0.0000 0.0003 2.0827
2816 0.000042712861343 0.0 539.93 -6.112688972266 -6.112688972266 -6.097665402916 -6.065671973145 0.0000 0.0000 0.0003 2.0836
2817 0.000042559197999 0.0 540.37 -6.112511209027 -6.112511209027 -6.097472438092 -6.065455848105 0.0000 0.0000 0.0003 2.0845
2818 0.000041844825917 0.0 537.97 -6.112324252940 -6.112324252940 -6.097358201937 -6.065319001550 0.0000 0.0000 0.0003 2.0854
2819 0.000040817486193 0.0 533.89 -6.112131400421 -6.112131400421 -6.097290783925 -6.065229373827 0.0000 0.0000 0.0003 2.0863
2820 0.000039887056019 0.0 529.18 -6.111934664698 -6.111934664698 -6.097241187720 -6.065157610228 0.0000 0.0000 0.0003 2.0872
2821 0.000039245271413 0.0 524.44 -6.111734957592 -6.111734957592 -6.097191412184 -6.065085534378 0.0000 0.0000 0.0003 2.0881
2822 0.000038734421774 0.0 519.79 -6.111532831548 -6.111532831548 -6.097136826848 -6.065008674051 0.0000 0.0000 0.0003 2.0890
2823 0.000038179339240 0.0 515.20 -6.111329138212 -6.111329138212 -6.097078692701 -6.064928463917 0.0000 0.0000 0.0003 2.0900
2824 0.000037622403897 0.0 510.61 -6.111124849690 -6.111124849690 -6.097018727858 -6.064846580367 0.0000 0.0000 0.0003 2.0909
2825 0.000037107122321 0.0 505.97 -6.110921177524 -6.110921177524 -6.096958828264 -6.064764878650 0.0000 0.0000 0.0003 2.0918
2826 0.000036497153734 0.0 501.26 -6.110719434842 -6.110719434842 -6.096900616060 -6.064685121587 0.0000 0.0000 0.0003 2.0927
2827 0.000035713450462 0.0 496.47 -6.110520972105 -6.110520972105 -6.096845545192 -6.064608847275 0.0000 0.0000 0.0003 2.0937
2828 0.000034924661018 0.0 491.59 -6.110327094531 -6.110327094531 -6.096794951575 -6.064537228321 0.0000 0.0000 0.0003 2.0946
2829 0.000034290813152 0.0 486.66 -6.110139112921 -6.110139112921 -6.096749810719 -6.064471085111 0.0000 0.0000 0.0003 2.0955
2830 0.000033701870414 0.0 481.71 -6.109958239707 -6.109958239707 -6.096710434417 -6.064410842902 0.0000 0.0000 0.0003 2.0965
2831 0.000032984935242 0.0 476.81 -6.109785531919 -6.109785531919 -6.096676753695 -6.064356606715 0.0000 0.0000 0.0003 2.0974
2832 0.000032200624329 0.0 472.00 -6.109621884983 -6.109621884983 -6.096648705798 -6.064308251767 0.0000 0.0000 0.0003 2.0983
2833 0.000031507329217 0.0 467.34 -6.109468008377 -6.109468008377 -6.096626123840 -6.064265448953 0.0000 0.0000 0.0003 2.0993
2834 0.000030901864747 0.0 462.89 -6.109324505899 -6.109324505899 -6.096608623276 -6.064227810560 0.0000 0.0000 0.0003 2.1002
2835 0.000030318907895 0.0 458.69 -6.109191798328 -6.109191798328 -6.096595729950 -6.064194918854 0.0000 0.0000 0.0003 2.1011
2836 0.000029833461191 0.0 454.79 -6.109070069854 -6.109070069854 -6.096587091077 -6.064166335012 0.0000 0.0000 0.0003 2.1021
2837 0.000029516706446 0.0 451.22 -6.108959329534 -6.108959329534 -6.096582372250 -6.064141640776 0.0000 0.0000 0.0003 2.1030
2838 0.000029226991278 0.0 448.00 -6.108859483308 -6.108859483308 -6.096581076427 -6.064120466595 0.0000 0.0000 0.0003 2.1040
2839 0.000028761709603 0.0 445.17 -6.108770288344 -6.108770288344 -6.096582657374 -6.064102453305 0.0000 0.0000 0.0003 2.1049
2840 0.000028121012471 0.0 442.72 -6.108691282833 -6.108691282833 -6.096586718457 -6.064087187716 0.0000 0.0000 0.0003 2.1059
2841 0.000027451325244 0.0 440.66 -6.108621928131 -6.108621928131 -6.096593027774 -6.064074274849 0.0000 0.0000 0.0003 2.1068
2842 0.000026828744159 0.0 438.98 -6.108561546200 -6.108561546200 -6.096601147468 -6.064063184111 0.0000 0.0000 0.0003 2.1078
2843 0.000026276314830 0.0 437.67 -6.108509449139 -6.108509449139 -6.096610528266 -6.064053326521 0.0000 0.0000 0.0003 2.1087
2844 0.000025882469402 0.0 436.75 -6.108464864123 -6.108464864123 -6.096620530235 -6.064043957082 0.0000 0.0000 0.0003 2.1097
2845 0.000025722536461 0.0 436.19 -6.108427003359 -6.108427003359 -6.096630367736 -6.064034198227 0.0000 0.0000 0.0003 2.1106
2846 0.000025694362411 0.0 436.01 -6.108395096656 -6.108395096656 -6.096638958146 -6.064023052652 0.0000 0.0000 0.0003 2.1116
2847 0.000025589379762 0.0 436.23 -6.108368418859 -6.108368418859 -6.096645080200 -6.064009490312 0.0000 0.0000 0.0003 2.1125
2848 0.000025306698039 0.0 436.60 -6.108346320433 -6.108346320433 -6.096652155797 -6.063997021544 0.0000 0.0000 0.0003 2.1135
2849 0.000024885783295 0.0 436.35 -6.108327537911 -6.108327537911 -6.096673907853 -6.063999340211 0.0000 0.0000 0.0003 2.1144
2850 0.000024351548652 0.0 434.27 -6.108309600002 -6.108309600002 -6.096732001548 -6.064038142417 0.0000 0.0000 0.0003 2.1154
2851 0.000023679975491 0.0 429.03 -6.108288607148 -6.108288607148 -6.096849310129 -6.064136439763 0.0000 0.0000 0.0003 2.1164
2852 0.000022936552789 0.0 419.55 -6.108259183022 -6.108259183022 -6.097041302509 -6.064309805927 0.0000 0.0000 0.0003 2.1173
2853 0.000022300802738 0.0 405.53 -6.108214752994 -6.108214752994 -6.097304362882 -6.064554648453 0.0000 0.0000 0.0003 2.1183
2854 0.000021913543336 0.0 387.94 -6.108148114681 -6.108148114681 -6.097605822009 -6.064838346279 0.0000 0.0000 0.0003 2.1192
2855 0.000021839845084 0.0 369.07 -6.108052240789 -6.108052240789 -6.097883261857 -6.065098531468 0.0000 0.0000 0.0003 2.1202
2856 0.000022198176358 0.0 352.07 -6.107921190907 -6.107921190907 -6.098058441917 -6.065256835684 0.0000 0.0000 0.0003 2.1212
2857 0.000023126625644 0.0 339.84 -6.107751000590 -6.107751000590 -6.098063564251 -6.065245174156 0.0000 0.0000 0.0003 2.1221
2858 0.000024557152628 0.0 333.95 -6.107540570358 -6.107540570358 -6.097869028941 -6.065033762502 0.0000 0.0000 0.0003 2.1231
2859 0.000026174314503 0.0 333.95 -6.107291903395 -6.107291903395 -6.097497774022 -6.064645574837 0.0000 0.0000 0.0003 2.1241
2860 0.000027651057270 0.0 337.63 -6.107009875339 -6.107009875339 -6.097017864088 -6.064148783436 0.0000 0.0000 0.0003 2.1250
2861 0.000028790682679 0.0 341.95 -6.106701563587 -6.106701563587 -6.096516929231 -6.063631115669 0.0000 0.0000 0.0003 2.1260
2862 0.000029429649194 0.0 344.20 -6.106375343889 -6.106375343889 -6.096072236512 -6.063170034103 0.0000 0.0000 0.0003 2.1270
2863 0.000029424542242 0.0 342.82 -6.106039815147 -6.106039815147 -6.095730566082 -6.062812592556 0.0000 0.0000 0.0003 2.1279
2864 0.000028836070616 0.0 337.53 -6.105702823826 -6.105702823826 -6.095503917606 -6.062570903503 0.0000 0.0000 0.0003 2.1289
2865 0.000027945624702 0.0 329.01 -6.105370889991 -6.105370889991 -6.095377617609 -6.062430177032 0.0000 0.0000 0.0003 2.1299
2866 0.000026991661992 0.0 318.43 -6.105048877369 -6.105048877369 -6.095323076813 -6.062361708297 0.0000 0.0000 0.0003 2.1308
2867 0.000026019273976 0.0 306.99 -6.104739976234 -6.104739976234 -6.095309267308 -6.062334493021 0.0000 0.0000 0.0003 2.1318
2868 0.000025021347794 0.0 295.63 -6.104445692657 -6.104445692657 -6.095310651436 -6.062323020175 0.0000 0.0000 0.0003 2.1328
2869 0.000024062831978 0.0 284.78 -6.104166297881 -6.104166297881 -6.095315143499 -6.062315127062 0.0000 0.0000 0.0003 2.1337
2870 0.000023162914045 0.0 274.50 -6.103901760294 -6.103901760294 -6.095321069514 -6.062309096825 0.0000 0.0000 0.0003 2.1347
2871 0.000022223144059 0.0 264.82 -6.103651998221 -6.103651998221 -6.095328199773 -6.062304772231 0.0000 0.0000 0.0003 2.1357
2872 0.000021207591058 0.0 255.75 -6.103416814261 -6.103416814261 -6.095336386026 -6.062302014051 0.0000 0.0000 0.0003 2.1366
2873 0.000020237792296 0.0 247.29 -6.103195843731 -6.103195843731 -6.095345611203 -6.062300656394 0.0000 0.0000 0.0003 2.1376
2874 0.000019402384628 0.0 239.43 -6.102988607782 -6.102988607782 -6.095355781065 -6.062300489131 0.0000 0.0000 0.0003 2.1386
2875 0.000018647573139 0.0 232.18 -6.102794549974 -6.102794549974 -6.095366553447 -6.062301196619 0.0000 0.0000 0.0003 2.1395
2876 0.000017947552978 0.0 225.52 -6.102613090163 -6.102613090163 -6.095377516191 -6.062302365125 0.0000 0.0000 0.0003 2.1405
2877 0.000017373573177 0.0 219.47 -6.102443557112 -6.102443557112 -6.095388180771 -6.062303407541 0.0000 0.0000 0.0003 2.1415
2878 0.000016913606292 0.0 214.02 -6.102285211580 -6.102285211580 -6.095397785544 -6.062303547004 0.0000 0.0000 0.0003 2.1424
2879 0.000016415085119 0.0 209.17 -6.102137350709 -6.102137350709 -6.095405310462 -6.062301888569 0.0000 0.0000 0.0003 2.1434
2880 0.000015786503576 0.0 204.93 -6.101999282970 -6.101999282970 -6.095409692258 -6.062297432634 0.0000 0.0000 0.0003 2.1444
2881 0.000015105249816 0.0 201.31 -6.101870354661 -6.101870354661 -6.095410032939 -6.062289175870 0.0000 0.0000 0.0003 2.1453
2882 0.000014486141232 0.0 198.29 -6.101750015060 -6.101750015060 -6.095405576826 -6.062276220113 0.0000 0.0000 0.0003 2.1463
2883 0.000013962480921 0.0 195.85 -6.101637866668 -6.101637866668 -6.095395723402 -6.062257904376 0.0000 0.0000 0.0003 2.1472
2884 0.000013538434356 0.0 193.98 -6.101533644934 -6.101533644934 -6.095380209450 -6.062233934905 0.0000 0.0000 0.0003 2.1482
2885 0.000013231537436 0.0 192.65 -6.101437161983 -6.101437161983 -6.095359189169 -6.062204423368 0.0000 0.0000 0.0003 2.1492
2886 0.000012999514518 0.0 191.80 -6.101348340129 -6.101348340129 -6.095333147415 -6.062169873802 0.0000 0.0000 0.0003 2.1501
2887 0.000012739618476 0.0 191.38 -6.101267375060 -6.101267375060 -6.095302972854 -6.062131256685 0.0000 0.0000 0.0003 2.1511
2888 0.000012428917419 0.0 191.34 -6.101194575591 -6.101194575591 -6.095269894769 -6.062089805659 0.0000 0.0000 0.0003 2.1520
2889 0.000012147038414 0.0 191.63 -6.101130299100 -6.101130299100 -6.095235388565 -6.062046900526 0.0000 0.0000 0.0003 2.1530
2890 0.000011916467084 0.0 192.19 -6.101074963082 -6.101074963082 -6.095200887547 -6.062003938643 0.0000 0.0000 0.0003 2.1539
2891 0.000011662598750 0.0 192.99 -6.101029040368 -6.101029040368 -6.095167579894 -6.061962171258 0.0000 0.0000 0.0003 2.1549
2892 0.000011381792485 0.0 194.00 -6.100993069674 -6.100993069674 -6.095136526649 -6.061922652773 0.0000 0.0000 0.0003 2.1558
2893 0.000011192702644 0.0 195.22 -6.100967557152 -6.100967557152 -6.095108627451 -6.061886154631 0.0000 0.0000 0.0003 2.1568
2894 0.000011145661172 0.0 196.65 -6.100952920329 -6.100952920329 -6.095084385409 -6.061853120268 0.0000 0.0000 0.0003 2.1577
2895 0.000011145634000 0.0 198.31 -6.100949547378 -6.100949547378 -6.095063907737 -6.061823742066 0.0000 0.0000 0.0003 2.1587
2896 0.000011132284340 0.0 200.22 -6.100957762701 -6.100957762701 -6.095047129316 -6.061798004349 0.0000 0.0000 0.0003 2.1596
2897 0.000011162577892 0.0 202.36 -6.100977759344 -6.100977759344 -6.095034883660 -6.061776672794 0.0000 0.0000 0.0003 2.1606
2898 0.000011239145129 0.0 204.36 -6.101009468222 -6.101009468222 -6.095034315432 -6.061766887304 0.0000 0.0000 0.0003 2.1615
2899 0.000011226093257 0.0 205.43 -6.101051873896 -6.101051873896 -6.095060535517 -6.061783918684 0.0000 0.0000 0.0003 2.1625
* Physical Quantities at step: 2900
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.10110285122 Hartree a.u.
kinetic energy = 3.43870 Hartree a.u.
electrostatic energy = -7.20714 Hartree a.u.
esr = 0.00010 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.66284 Hartree a.u.
n-l pseudopotential energy = 0.77306 Hartree a.u.
exchange-correlation energy = -2.44288 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-13.89 -10.06 -8.26 -4.39
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.022025
ATOMIC_POSITIONS
Si 0.93756624991682E+01 0.93758753436122E+01 0.97452506652460E+01
H 0.11525467308019E+02 0.11528544293613E+02 0.97630666220873E+01
H 0.11233640267257E+02 0.11225797702685E+02 0.79392655754023E+01
H 0.66389979817170E+01 0.10312879777015E+02 0.92747254237577E+01
H 0.10313764096797E+02 0.66386746856251E+01 0.92810324257631E+01
ATOMIC_VELOCITIES
Si -0.68688823426089E-04 -0.68219343579978E-04 -0.20843184039526E-03
H 0.89797180321316E-03 0.91029415495741E-03 0.91906813729559E-03
H 0.64371468636942E-03 0.62255763433577E-03 0.21546780256371E-03
H 0.50594165867238E-03 -0.15223872174341E-03 -0.77642220061375E-03
H -0.14840976684694E-03 0.50545495571680E-03 -0.76175421075991E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 5.01E+01 3.1442E-02
2 2.43E+02 4.5368E+00
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
2900 0.000011040108566 0.0 204.57 -6.101102851215 -6.101102851215 -6.095131798513 -6.061846169328 0.0000 0.0000 0.0003 2.1634
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.12s CPU 0.16s WALL ( 29 calls)
2901 0.000010784762254 0.0 200.80 -6.101159024627 -6.101159024627 -6.095263998865 -6.061969538579 0.0000 0.0000 0.0003 2.1644
2902 0.000010570768754 0.0 193.58 -6.101215854992 -6.101215854992 -6.095462450935 -6.062159372511 0.0000 0.0000 0.0003 2.1653
2903 0.000010355519840 0.0 183.15 -6.101267994713 -6.101267994713 -6.095713087417 -6.062401795497 0.0000 0.0000 0.0003 2.1663
2904 0.000010106783005 0.0 170.83 -6.101309830294 -6.101309830294 -6.095977946648 -6.062658992068 0.0000 0.0000 0.0003 2.1672
2905 0.000009991131859 0.0 158.84 -6.101336025266 -6.101336025266 -6.096199559868 -6.062873361708 0.0000 0.0000 0.0003 2.1681
2906 0.000010231773615 0.0 149.74 -6.101342283328 -6.101342283328 -6.096316040533 -6.062982722426 0.0000 0.0000 0.0003 2.1691
2907 0.000010879973634 0.0 145.56 -6.101325838619 -6.101325838619 -6.096282422557 -6.062941882199 0.0000 0.0000 0.0003 2.1700
2908 0.000011839494084 0.0 147.03 -6.101285952004 -6.101285952004 -6.096089189702 -6.062741185332 0.0000 0.0000 0.0003 2.1709
2909 0.000012983245926 0.0 153.30 -6.101223915051 -6.101223915051 -6.095767543582 -6.062411728411 0.0000 0.0000 0.0003 2.1719
2910 0.000014143016920 0.0 162.30 -6.101142805744 -6.101142805744 -6.095378236209 -6.062014264785 0.0000 0.0000 0.0003 2.1728
2911 0.000015111200035 0.0 171.61 -6.101046985919 -6.101046985919 -6.094989902360 -6.061617569729 0.0000 0.0000 0.0003 2.1737
2912 0.000015746606668 0.0 179.25 -6.100941434925 -6.100941434925 -6.094657809620 -6.061277082667 0.0000 0.0000 0.0003 2.1747
2913 0.000016037310252 0.0 184.15 -6.100831054005 -6.100831054005 -6.094411652484 -6.061022607724 0.0000 0.0000 0.0003 2.1756
2914 0.000016045848244 0.0 186.22 -6.100720161248 -6.100720161248 -6.094254781354 -6.060857555589 0.0000 0.0000 0.0003 2.1765
2915 0.000015841835002 0.0 186.08 -6.100612129131 -6.100612129131 -6.094171475695 -6.060766247561 0.0000 0.0000 0.0003 2.1775
2916 0.000015500014904 0.0 184.61 -6.100509320007 -6.100509320007 -6.094137015408 -6.060723967013 0.0000 0.0000 0.0003 2.1784
2917 0.000015115615661 0.0 182.71 -6.100413032675 -6.100413032675 -6.094125980454 -6.060705237228 0.0000 0.0000 0.0003 2.1793
2918 0.000014779790942 0.0 181.03 -6.100323551417 -6.100323551417 -6.094118944877 -6.060690545778 0.0000 0.0000 0.0003 2.1802
2919 0.000014539523702 0.0 179.79 -6.100240538047 -6.100240538047 -6.094108151303 -6.060672073892 0.0000 0.0000 0.0003 2.1812
2920 0.000014380596534 0.0 178.96 -6.100163745517 -6.100163745517 -6.094093296705 -6.060649513862 0.0000 0.0000 0.0003 2.1821
2921 0.000014249706153 0.0 178.52 -6.100093028119 -6.100093028119 -6.094074662592 -6.060623182866 0.0000 0.0000 0.0003 2.1830
2922 0.000014111796783 0.0 178.42 -6.100028389633 -6.100028389633 -6.094052847401 -6.060593698499 0.0000 0.0000 0.0003 2.1839
2923 0.000013959908494 0.0 178.62 -6.099969889901 -6.099969889901 -6.094028633547 -6.060561836154 0.0000 0.0000 0.0003 2.1849
2924 0.000013791699697 0.0 179.08 -6.099917725794 -6.099917725794 -6.094002971098 -6.060528536199 0.0000 0.0000 0.0003 2.1858
2925 0.000013597732994 0.0 179.75 -6.099872143557 -6.099872143557 -6.093976817018 -6.060494754802 0.0000 0.0000 0.0003 2.1867
2926 0.000013389520846 0.0 180.60 -6.099833442895 -6.099833442895 -6.093951104191 -6.060461404671 0.0000 0.0000 0.0003 2.1876
2927 0.000013216796457 0.0 181.61 -6.099801947645 -6.099801947645 -6.093926660118 -6.060429256118 0.0000 0.0000 0.0003 2.1885
2928 0.000013123838017 0.0 182.77 -6.099778052242 -6.099778052242 -6.093904173573 -6.060398946913 0.0000 0.0000 0.0003 2.1894
2929 0.000013117190329 0.0 184.09 -6.099762163183 -6.099762163183 -6.093884110937 -6.060370930359 0.0000 0.0000 0.0003 2.1903
2930 0.000013187129912 0.0 185.56 -6.099754635091 -6.099754635091 -6.093866716592 -6.060345453752 0.0000 0.0000 0.0003 2.1913
2931 0.000013319156646 0.0 187.22 -6.099755765403 -6.099755765403 -6.093852060105 -6.060322593726 0.0000 0.0000 0.0003 2.1922
2932 0.000013461453007 0.0 189.09 -6.099765839987 -6.099765839987 -6.093840069328 -6.060302321619 0.0000 0.0000 0.0003 2.1931
2933 0.000013521866974 0.0 191.18 -6.099785106269 -6.099785106269 -6.093830542719 -6.060284518575 0.0000 0.0000 0.0003 2.1940
2934 0.000013452857122 0.0 193.54 -6.099813726120 -6.099813726120 -6.093823257037 -6.060268998258 0.0000 0.0000 0.0003 2.1949
2935 0.000013330519300 0.0 196.18 -6.099851771601 -6.099851771601 -6.093818076736 -6.060255537414 0.0000 0.0000 0.0003 2.1958
2936 0.000013278253007 0.0 199.11 -6.099899266952 -6.099899266952 -6.093814931085 -6.060243929583 0.0000 0.0000 0.0003 2.1967
2937 0.000013339904944 0.0 202.34 -6.099956182707 -6.099956182707 -6.093813689518 -6.060233987427 0.0000 0.0000 0.0003 2.1976
2938 0.000013479631877 0.0 205.90 -6.100022410165 -6.100022410165 -6.093814151500 -6.060225532752 0.0000 0.0000 0.0003 2.1985
2939 0.000013684660934 0.0 209.79 -6.100097783160 -6.100097783160 -6.093816168563 -6.060218415908 0.0000 0.0000 0.0003 2.1994
2940 0.000013979461226 0.0 214.00 -6.100182068024 -6.100182068024 -6.093819643141 -6.060212500647 0.0000 0.0000 0.0003 2.2003
2941 0.000014337708419 0.0 218.55 -6.100274938831 -6.100274938831 -6.093824422024 -6.060207645762 0.0000 0.0000 0.0003 2.2012
2942 0.000014682025948 0.0 223.43 -6.100375989514 -6.100375989514 -6.093830281670 -6.060203690719 0.0000 0.0000 0.0003 2.2021
2943 0.000014981354564 0.0 228.65 -6.100484775451 -6.100484775451 -6.093837010980 -6.060200441152 0.0000 0.0000 0.0003 2.2030
2944 0.000015278772227 0.0 234.18 -6.100600837011 -6.100600837011 -6.093844414517 -6.060197644399 0.0000 0.0000 0.0003 2.2039
2945 0.000015608557885 0.0 240.04 -6.100723680828 -6.100723680828 -6.093852197986 -6.060194957940 0.0000 0.0000 0.0003 2.2048
2946 0.000015950294115 0.0 246.21 -6.100852801327 -6.100852801327 -6.093859946447 -6.060191973430 0.0000 0.0000 0.0003 2.2057
2947 0.000016283831007 0.0 252.69 -6.100987612154 -6.100987612154 -6.093867097041 -6.060188134364 0.0000 0.0000 0.0003 2.2066
2948 0.000016633944125 0.0 259.49 -6.101127570844 -6.101127570844 -6.093873086865 -6.060182839282 0.0000 0.0000 0.0003 2.2075
2949 0.000017027451244 0.0 266.59 -6.101272150196 -6.101272150196 -6.093877288536 -6.060175420214 0.0000 0.0000 0.0003 2.2084
2950 0.000017456501339 0.0 274.01 -6.101420895730 -6.101420895730 -6.093879049665 -6.060165218821 0.0000 0.0000 0.0003 2.2093
2951 0.000017899365701 0.0 281.74 -6.101573455212 -6.101573455212 -6.093877791272 -6.060151663988 0.0000 0.0000 0.0003 2.2102
2952 0.000018357941960 0.0 289.66 -6.101729555050 -6.101729555050 -6.093875110484 -6.060136339359 0.0000 0.0000 0.0003 2.2111
2953 0.000018838114523 0.0 297.31 -6.101888746176 -6.101888746176 -6.093879560679 -6.060127793108 0.0000 0.0000 0.0003 2.2120
2954 0.000019273729563 0.0 303.89 -6.102049854756 -6.102049854756 -6.093905965635 -6.060140943001 0.0000 0.0000 0.0003 2.2129
2955 0.000019546290090 0.0 308.51 -6.102210980117 -6.102210980117 -6.093970213579 -6.060191859717 0.0000 0.0000 0.0003 2.2138
2956 0.000019627752820 0.0 310.42 -6.102369503039 -6.102369503039 -6.094084222394 -6.060292588054 0.0000 0.0000 0.0003 2.2147
2957 0.000019621539725 0.0 309.34 -6.102522193873 -6.102522193873 -6.094248976998 -6.060444130783 0.0000 0.0000 0.0003 2.2156
2958 0.000019594921549 0.0 305.73 -6.102665384241 -6.102665384241 -6.094447910752 -6.060629972101 0.0000 0.0000 0.0003 2.2165
2959 0.000019510522953 0.0 300.90 -6.102795237423 -6.102795237423 -6.094644808199 -6.060814014199 0.0000 0.0000 0.0003 2.2174
2960 0.000019415662052 0.0 296.85 -6.102908273793 -6.102908273793 -6.094790015709 -6.060946565943 0.0000 0.0000 0.0003 2.2183
2961 0.000019537629909 0.0 295.65 -6.103002016039 -6.103002016039 -6.094834834456 -6.060978624600 0.0000 0.0000 0.0003 2.2192
2962 0.000020075229169 0.0 298.72 -6.103075305755 -6.103075305755 -6.094748825380 -6.060879400585 0.0000 0.0000 0.0003 2.2201
2963 0.000021012094217 0.0 306.34 -6.103128506319 -6.103128506319 -6.094532461849 -6.060649195023 0.0000 0.0000 0.0003 2.2210
2964 0.000022179598425 0.0 317.50 -6.103163506952 -6.103163506952 -6.094218439522 -6.060320698624 0.0000 0.0000 0.0003 2.2219
2965 0.000023362724830 0.0 330.35 -6.103183544281 -6.103183544281 -6.093860529732 -6.059947784545 0.0000 0.0000 0.0003 2.2228
2966 0.000024311935748 0.0 342.87 -6.103192742649 -6.103192742649 -6.093515452305 -6.059587391254 0.0000 0.0000 0.0003 2.2237
2967 0.000024831576658 0.0 353.51 -6.103195721323 -6.103195721323 -6.093226731572 -6.059283283781 0.0000 0.0000 0.0003 2.2246
2968 0.000024940965537 0.0 361.54 -6.103197073391 -6.103197073391 -6.093016369917 -6.059057539287 0.0000 0.0000 0.0003 2.2255
2969 0.000024866709217 0.0 366.98 -6.103200994368 -6.103200994368 -6.092885377846 -6.058911051215 0.0000 0.0000 0.0003 2.2264
2970 0.000024823736311 0.0 370.42 -6.103210944739 -6.103210944739 -6.092819953693 -6.058829899708 0.0000 0.0000 0.0003 2.2273
2971 0.000024866023764 0.0 372.68 -6.103229404491 -6.103229404491 -6.092799320597 -6.058793321197 0.0000 0.0000 0.0003 2.2282
2972 0.000024980900606 0.0 374.56 -6.103257894420 -6.103257894420 -6.092802355890 -6.058780238702 0.0000 0.0000 0.0003 2.2291
2973 0.000025208475648 0.0 376.63 -6.103297036340 -6.103297036340 -6.092813318489 -6.058774874845 0.0000 0.0000 0.0003 2.2300
2974 0.000025548797470 0.0 379.09 -6.103346817205 -6.103346817205 -6.092826195003 -6.058771203140 0.0000 0.0000 0.0003 2.2309
2975 0.000025856759572 0.0 381.98 -6.103407070498 -6.103407070498 -6.092840592371 -6.058768957487 0.0000 0.0000 0.0003 2.2318
2976 0.000025988616838 0.0 385.29 -6.103477550313 -6.103477550313 -6.092856309835 -6.058768062004 0.0000 0.0000 0.0003 2.2327
2977 0.000025976920152 0.0 389.04 -6.103557914713 -6.103557914713 -6.092873257867 -6.058768375464 0.0000 0.0000 0.0003 2.2336
2978 0.000025945498032 0.0 393.20 -6.103647718743 -6.103647718743 -6.092891352201 -6.058769670676 0.0000 0.0000 0.0003 2.2345
2979 0.000025950835482 0.0 397.77 -6.103746392133 -6.103746392133 -6.092910311734 -6.058771591131 0.0000 0.0000 0.0003 2.2354
2980 0.000026024026609 0.0 402.76 -6.103853235431 -6.103853235431 -6.092929637399 -6.058773587857 0.0000 0.0000 0.0003 2.2363
2981 0.000026251874409 0.0 408.15 -6.103967469262 -6.103967469262 -6.092948690825 -6.058774916974 0.0000 0.0000 0.0003 2.2373
2982 0.000026678057839 0.0 413.93 -6.104088295299 -6.104088295299 -6.092966641683 -6.058774685799 0.0000 0.0000 0.0003 2.2382
2983 0.000027205196385 0.0 420.12 -6.104214885639 -6.104214885639 -6.092982357568 -6.058771840422 0.0000 0.0000 0.0003 2.2391
2984 0.000027720579832 0.0 426.73 -6.104346509919 -6.104346509919 -6.092994675335 -6.058765311117 0.0000 0.0000 0.0003 2.2400
2985 0.000028240901499 0.0 433.74 -6.104482491406 -6.104482491406 -6.093002608700 -6.058754075341 0.0000 0.0000 0.0003 2.2409
2986 0.000028820128451 0.0 441.14 -6.104622205726 -6.104622205726 -6.093005433648 -6.058737335707 0.0000 0.0000 0.0003 2.2418
2987 0.000029394911787 0.0 448.92 -6.104765025606 -6.104765025606 -6.093002602737 -6.058714589315 0.0000 0.0000 0.0003 2.2427
2988 0.000029863792901 0.0 457.04 -6.104910472968 -6.104910472968 -6.092993958441 -6.058685762294 0.0000 0.0000 0.0003 2.2436
2989 0.000030254969535 0.0 465.45 -6.105058314369 -6.105058314369 -6.092979921809 -6.058651231213 0.0000 0.0000 0.0003 2.2446
2990 0.000030655397266 0.0 474.09 -6.105208618858 -6.105208618858 -6.092961477859 -6.058611879902 0.0000 0.0000 0.0003 2.2455
2991 0.000031026853636 0.0 482.92 -6.105361522944 -6.105361522944 -6.092939787866 -6.058568895942 0.0000 0.0000 0.0003 2.2464
2992 0.000031274526831 0.0 491.86 -6.105517206384 -6.105517206384 -6.092916153314 -6.058523666091 0.0000 0.0000 0.0003 2.2473
2993 0.000031467881308 0.0 500.86 -6.105675977962 -6.105675977962 -6.092892129743 -6.058477669317 0.0000 0.0000 0.0003 2.2482
2994 0.000031819628143 0.0 509.87 -6.105838257757 -6.105838257757 -6.092869313062 -6.058432284041 0.0000 0.0000 0.0003 2.2492
2995 0.000032442091586 0.0 518.86 -6.106004557781 -6.106004557781 -6.092848990564 -6.058388682224 0.0000 0.0000 0.0003 2.2501
2996 0.000033264359204 0.0 527.81 -6.106175436565 -6.106175436565 -6.092831989062 -6.058347759414 0.0000 0.0000 0.0003 2.2510
2997 0.000034172343026 0.0 536.74 -6.106351426794 -6.106351426794 -6.092818780274 -6.058310099184 0.0000 0.0000 0.0003 2.2520
2998 0.000035071192875 0.0 545.65 -6.106533012409 -6.106533012409 -6.092809621368 -6.058276050712 0.0000 0.0000 0.0003 2.2529
2999 0.000035782422896 0.0 554.58 -6.106720469019 -6.106720469019 -6.092804395067 -6.058245671387 0.0000 0.0000 0.0003 2.2538
* Physical Quantities at step: 3000
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -6.10691400570 Hartree a.u.
kinetic energy = 3.56783 Hartree a.u.
electrostatic energy = -7.28820 Hartree a.u.
esr = 0.00018 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.70032 Hartree a.u.
n-l pseudopotential energy = 0.80803 Hartree a.u.
exchange-correlation energy = -2.49425 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-14.36 -10.17 -8.31 -4.56
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.007170
ATOMIC_POSITIONS
Si 0.93704615168263E+01 0.93709453732417E+01 0.97044548406310E+01
H 0.11520896086708E+02 0.11528974207001E+02 0.96875633574032E+01
H 0.11115354690242E+02 0.11099133313428E+02 0.79871243276565E+01
H 0.69089356521907E+01 0.10301047352905E+02 0.88339488957743E+01
H 0.10304652742934E+02 0.69071164119788E+01 0.88466884721215E+01
ATOMIC_VELOCITIES
Si 0.35898046936156E-04 0.37606006232926E-04 -0.37188825385004E-04
H -0.86329888502434E-03 -0.84174616593824E-03 0.39420135553581E-03
H -0.10231847203673E-02 -0.10621292130686E-02 0.24548241412486E-03
H 0.42850687784424E-03 0.40832065054341E-03 -0.23422356981948E-02
H 0.42578918039882E-03 0.41550986220107E-03 -0.23092461032936E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 9.33E+01 4.0180E-02
2 6.81E+02 5.1200E+00
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3000 0.000036102213336 0.0 563.55 -6.106914005697 -6.106914005697 -6.092802812604 -6.058218871150 0.0000 0.0000 0.0003 2.2548
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.12s CPU 0.17s WALL ( 30 calls)
3001 0.000036072200528 0.0 572.59 -6.107113827941 -6.107113827941 -6.092804732501 -6.058195460482 0.0000 0.0000 0.0003 2.2557
3002 0.000036017684869 0.0 581.70 -6.107320085554 -6.107320085554 -6.092810251717 -6.058175203735 0.0000 0.0000 0.0003 2.2566
* Physical Quantities at step: 3003
total energy = -6.10753271679 Hartree a.u.
kinetic energy = 3.56943 Hartree a.u.
electrostatic energy = -7.28979 Hartree a.u.
esr = 0.00017 Hartree a.u.
eself = 15.95769 Hartree a.u.
pseudopotential energy = -0.70052 Hartree a.u.
n-l pseudopotential energy = 0.80837 Hartree a.u.
exchange-correlation energy = -2.49504 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-14.38 -10.14 -8.29 -4.58
CELL_PARAMETERS
15.00000000 0.00000000 0.00000000
0.00000000 15.00000000 0.00000000
0.00000000 0.00000000 15.00000000
System Density [g/cm^3] : 0.1065359777
System Volume [A.U.^3] : 3375.0000000000
Center of mass square displacement (a.u.): 0.006937
ATOMIC_POSITIONS
Si 0.93707896558427E+01 0.93712892112334E+01 0.97041510290948E+01
H 0.11513022708923E+02 0.11521296745219E+02 0.96918155173660E+01
H 0.11106148643589E+02 0.11089571539540E+02 0.79890115273677E+01
H 0.69126020288599E+01 0.10304868916014E+02 0.88126299299993E+01
H 0.10308634564051E+02 0.69106629468197E+01 0.88256704708220E+01
ATOMIC_VELOCITIES
Si 0.36942098134429E-04 0.38723138130747E-04 -0.30408652772207E-04
H -0.88557123335081E-03 -0.86358749594229E-03 0.55039213442992E-03
H -0.10216826675485E-02 -0.10617936203502E-02 0.17086409074857E-03
H 0.38709799539294E-03 0.44057360327088E-03 -0.23948270648569E-02
H 0.45871905394262E-03 0.37346349561665E-03 -0.23609403774216E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 9.62E+01 4.0455E-02
2 7.15E+02 5.1462E+00
3003 0.000036213910484 0.0 590.90 -6.107532716793 -6.107532716793 -6.092819376389 -6.058157823994 0.0000 0.0000 0.0003 2.2576
writing restart file (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
restart : 0.13s CPU 0.17s WALL ( 31 calls)
Averaged Physical Quantities
accumulated this run
ekinc : 0.00002 0.00002 (AU)
ekin : 3.59693 3.59703 (AU)
epot : -10.56657 -10.56669 (AU)
total energy : -6.16760 -6.16758 (AU)
temperature : 336.11143 336.44754 (K )
enthalpy : -6.16142 -6.16758 (AU)
econs : -6.15882 -6.15880 (AU)
pressure : 0.00000 0.00000 (Gpa)
volume : 3375.00000 3375.00000 (AU)
Called by MAIN_LOOP:
initialize : 0.25s CPU 0.25s WALL ( 1 calls)
main_loop : 21.83s CPU 23.68s WALL ( 3000 calls)
cpr_total : 22.02s CPU 23.92s WALL ( 1 calls)
Called by INIT_RUN:
init_readfil : 0.03s CPU 0.03s WALL ( 1 calls)
Called by CPR:
cpr_md : 22.01s CPU 23.92s WALL ( 3000 calls)
move_electro : 20.61s CPU 22.38s WALL ( 3000 calls)
Called by move_electrons:
rhoofr : 2.90s CPU 3.13s WALL ( 3000 calls)
vofrho : 15.43s CPU 16.83s WALL ( 3000 calls)
dforce : 1.99s CPU 2.12s WALL ( 6000 calls)
calphi : 0.01s CPU 0.01s WALL ( 3000 calls)
nlfl : 0.03s CPU 0.03s WALL ( 3000 calls)
Called by ortho:
ortho_iter : 0.12s CPU 0.13s WALL ( 3000 calls)
rsg : 0.03s CPU 0.03s WALL ( 3000 calls)
rhoset : 0.05s CPU 0.05s WALL ( 3000 calls)
sigset : 0.03s CPU 0.04s WALL ( 3000 calls)
tauset : 0.03s CPU 0.03s WALL ( 3000 calls)
ortho : 0.29s CPU 0.31s WALL ( 3000 calls)
updatc : 0.02s CPU 0.03s WALL ( 3000 calls)
Small boxes:
Low-level routines:
prefor : 0.04s CPU 0.04s WALL ( 12001 calls)
nlfq : 0.15s CPU 0.16s WALL ( 3000 calls)
nlsm1 : 0.05s CPU 0.05s WALL ( 3001 calls)
nlsm2 : 0.12s CPU 0.13s WALL ( 3000 calls)
fft : 6.58s CPU 7.13s WALL ( 24031 calls)
ffts : 1.58s CPU 1.69s WALL ( 6000 calls)
fftw : 2.74s CPU 2.92s WALL ( 18000 calls)
betagx : 0.15s CPU 0.15s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.21s CPU 0.21s WALL ( 1 calls)
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_restart : 0.00s CPU 0.00s WALL ( 1 calls)
strucf : 0.19s CPU 0.21s WALL ( 3001 calls)
calbec : 0.05s CPU 0.06s WALL ( 3001 calls)
exch_corr : 11.87s CPU 13.02s WALL ( 3000 calls)
CP : 22.30s CPU 24.22s WALL
This run was terminated on: 15:35: 6 21Sep2022
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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