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RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input si-vbc-lda-1.in
Program CP v.6.5 starts on 24Apr2020 at 20:26:39
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Fft bands division: nmany = 1
Reading input from si-vbc-lda-1.in
Job Title: Silicon vbc
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/giannozz/q-e-pseudolib/test-suite/..//pseudo/Si.pz-vbc.UPF
file type is UPF v.2
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = -1 from_scratch
Number of MD Steps = 200
Print out every 100 MD Steps
Reads from unit = 50
Writes to unit = 50
MD Simulation time step = 12.00
Electronic fictitious mass (emass) = 800.00
emass cut-off = 2.00
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 31117.79 [AU]
ibrav = 14
alat = 10.60000000
a1 = 10.60000000 0.00000000 0.00000000
a2 = 0.00000000 10.60000000 0.00000000
a3 = 0.00000000 0.00000000 10.60000000
b1 = 0.09433962 0.00000000 0.00000000
b2 = 0.00000000 0.09433962 0.00000000
b3 = 0.00000000 0.00000000 0.09433962
omega = 1191.01600000
Energy Cut-offs
---------------
Ecutwfc = 16.0 Ry, Ecutrho = 64.0 Ry, Ecuts = 64.0 Ry
Gcutwfc = 6.7 , Gcutrho = 13.5 Gcuts = 13.5
modified kinetic energy functional, with parameters:
ecutz = 12.0000 ecsig = 4.0000 ecfix = 12.00
NOTA BENE: refg, mmx = 0.050000 1536
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-08, max = 30
verlet algorithm for electron dynamics
with friction frice = 0.1000 , grease = 1.0000
Electron dynamics : the temperature is not controlled
initial random displacement of el. coordinates with amplitude= 0.020000
Electronic states
-----------------
Number of Electrons= 32, of States = 16
Occupation numbers :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
Ions Simulation Parameters
--------------------------
Ions are not allowed to move
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 8 mass = 51186.71 (a.u.), 28.08 (amu) rcmax = 0.80 (a.u.)
0.000000 0.000000 0.000000
0.000000 5.300000 5.300000
5.300000 0.000000 5.300000
5.300000 5.300000 0.000000
2.650000 2.650000 2.650000
2.650000 7.950000 7.950000
7.950000 2.650000 7.950000
7.950000 7.950000 2.650000
Ionic position read from input file
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iverbosity = 1
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 10.6000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 10.6000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 10.6000 0.0000 0.0000 1.0000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 577 577 145 10395 10395 1309
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
27 27 27 27 27 27 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27
Local number of cell to store the grid ( nrxx ) = 19683
Number of x-y planes for each processors:
| 27, 27 |
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
27 27 27 27 27 27 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27
Local number of cell to store the grid ( nrxx ) = 19683
Number of x-y planes for each processors:
| 27, 27 |
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
12 12 12 12 12 12 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 12 12 12
Local number of cell to store the grid ( nrxx ) = 1728
unit vectors of box grid cell
in real space: in reciprocal space:
4.7111 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.7111 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 4.7111 0.0000 0.0000 1.0000
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
5198 5198 5198 5198.00
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
5198 5198 5198 5198.00
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
655 655 655 655.00
Small box Mesh
ngb = 448 not distributed to processors
System geometry initialization
------------------------------
ibrav = 14 cell parameters read from input file
unit vectors of box grid cell
in real space: in reciprocal space:
4.7111 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.7111 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 4.7111 0.0000 0.0000 1.0000
Matrix Multiplication Performances
ortho mmul, time for parallel driver = 0.00001 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= 1
3 indv= 2 ang. mom= 1
4 indv= 2 ang. mom= 1
dion
0.7619 0.0000
0.0000 1.8417
Cell parameters from input file are used in electron mass preconditioning
init_tpiba2= 0.35135651
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
Wave Initialization: random initial wave-functions
Occupation number from init
nbnd = 16
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00
formf: eself= 63.83076
formf: vps(g=0)= -0.0088167 rhops(g=0)= -0.0033585
formf: vps(g=0)= -0.0085339 rhops(g=0)= -0.0031749
formf: vps(g=0)= -0.0085339 rhops(g=0)= -0.0031749
formf: vps(g=0)= -0.0085339 rhops(g=0)= -0.0031749
formf: vps(g=0)= -0.0082350 rhops(g=0)= -0.0030013
formf: sum_g vps(g)= -1.8106621 sum_g rhops(g)= -0.7031023
Delta V(G=0): 0.054021Ry, 1.469978eV
from rhoofr: total integrated electronic density
in g-space = 32.000000 in r-space = 32.000000
Total Electronic Pressure (GPa) 391.67806 0
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 3.599469722049828 0.0 0.00 -4.538768207252 -4.538768207252 -4.538768207252 -0.939298485202 0.0000 0.0000 0.0000 0.0000
2 8.647808513865483 0.0 0.00 -12.667958719062 -12.667958719062 -12.667958719062 -4.020150205197 0.0000 0.0000 0.0000 0.0000
3 11.249160008537077 0.0 0.00 -19.682050949617 -19.682050949617 -19.682050949617 -8.432890941080 0.0000 0.0000 0.0000 0.0000
4 9.819856496963517 0.0 0.00 -22.276180665432 -22.276180665432 -22.276180665432 -12.456324168469 0.0000 0.0000 0.0000 0.0000
5 6.705609398831507 0.0 0.00 -22.012840317379 -22.012840317379 -22.012840317379 -15.307230918548 0.0000 0.0000 0.0000 0.0000
6 4.797882402907828 0.0 0.00 -22.190911428388 -22.190911428388 -22.190911428388 -17.393029025480 0.0000 0.0000 0.0000 0.0000
7 4.676612402736515 0.0 0.00 -24.085290395786 -24.085290395786 -24.085290395786 -19.408677993050 0.0000 0.0000 0.0000 0.0000
8 4.983481922185747 0.0 0.00 -26.533531564083 -26.533531564083 -26.533531564083 -21.550049641897 0.0000 0.0000 0.0000 0.0000
9 4.466519866836808 0.0 0.00 -27.950388119426 -27.950388119426 -27.950388119426 -23.483868252590 0.0000 0.0000 0.0000 0.0000
10 3.210202790536454 0.0 0.00 -28.105581458821 -28.105581458821 -28.105581458821 -24.895378668284 0.0000 0.0000 0.0000 0.0000
11 2.103595624727588 0.0 0.00 -27.952357847846 -27.952357847846 -27.952357847846 -25.848762223118 0.0000 0.0000 0.0000 0.0000
12 1.640680830430072 0.0 0.00 -28.242773666468 -28.242773666468 -28.242773666468 -26.602092836038 0.0000 0.0000 0.0000 0.0000
13 1.571683593245033 0.0 0.00 -28.875294040541 -28.875294040541 -28.875294040541 -27.303610447296 0.0000 0.0000 0.0000 0.0000
14 1.457610204136725 0.0 0.00 -29.394615691837 -29.394615691837 -29.394615691837 -27.937005487700 0.0000 0.0000 0.0000 0.0000
15 1.173793713656093 0.0 0.00 -29.616027864751 -29.616027864751 -29.616027864751 -28.442234151095 0.0000 0.0000 0.0000 0.0000
16 0.881570203550120 0.0 0.00 -29.704585109010 -29.704585109010 -29.704585109010 -28.823014905460 0.0000 0.0000 0.0000 0.0000
17 0.726231110761566 0.0 0.00 -29.866509679315 -29.866509679315 -29.866509679315 -29.140278568554 0.0000 0.0000 0.0000 0.0000
18 0.675262571984210 0.0 0.00 -30.111667563904 -30.111667563904 -30.111667563904 -29.436404991919 0.0000 0.0000 0.0000 0.0000
19 0.613705803611591 0.0 0.00 -30.317880587867 -30.317880587867 -30.317880587867 -29.704174784256 0.0000 0.0000 0.0000 0.0000
20 0.498077314556682 0.0 0.00 -30.418794098643 -30.418794098643 -30.418794098643 -29.920716784086 0.0000 0.0000 0.0000 0.0000
21 0.376997621835930 0.0 0.00 -30.461697770014 -30.461697770014 -30.461697770014 -30.084700148178 0.0000 0.0000 0.0000 0.0000
22 0.305591934112722 0.0 0.00 -30.522556936323 -30.522556936323 -30.522556936323 -30.216965002210 0.0000 0.0000 0.0000 0.0000
23 0.284797801101704 0.0 0.00 -30.623086636996 -30.623086636996 -30.623086636996 -30.338288835894 0.0000 0.0000 0.0000 0.0000
24 0.278172149220442 0.0 0.00 -30.733249626631 -30.733249626631 -30.733249626631 -30.455077477411 0.0000 0.0000 0.0000 0.0000
25 0.258164892404021 0.0 0.00 -30.821303686026 -30.821303686026 -30.821303686026 -30.563138793622 0.0000 0.0000 0.0000 0.0000
26 0.224558993455704 0.0 0.00 -30.882605942422 -30.882605942422 -30.882605942422 -30.658046948966 0.0000 0.0000 0.0000 0.0000
27 0.189831815464679 0.0 0.00 -30.929483318559 -30.929483318559 -30.929483318559 -30.739651503095 0.0000 0.0000 0.0000 0.0000
28 0.160689823866147 0.0 0.00 -30.970464456713 -30.970464456713 -30.970464456713 -30.809774632847 0.0000 0.0000 0.0000 0.0000
29 0.135279670270872 0.0 0.00 -31.004587855342 -31.004587855342 -31.004587855342 -30.869308185072 0.0000 0.0000 0.0000 0.0000
30 0.110747899989327 0.0 0.00 -31.029041872850 -31.029041872850 -31.029041872850 -30.918293972861 0.0000 0.0000 0.0000 0.0000
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32 0.068874922560856 0.0 0.00 -31.057200159924 -31.057200159924 -31.057200159924 -30.988325237363 0.0000 0.0000 0.0000 0.0000
33 0.054410552539573 0.0 0.00 -31.067333099612 -31.067333099612 -31.067333099612 -31.012922547073 0.0000 0.0000 0.0000 0.0000
34 0.043089990761404 0.0 0.00 -31.075542208262 -31.075542208262 -31.075542208262 -31.032452217501 0.0000 0.0000 0.0000 0.0000
35 0.033632141724882 0.0 0.00 -31.081294364235 -31.081294364235 -31.081294364235 -31.047662222510 0.0000 0.0000 0.0000 0.0000
36 0.026004941179612 0.0 0.00 -31.085327590528 -31.085327590528 -31.085327590528 -31.059322649348 0.0000 0.0000 0.0000 0.0000
37 0.020786541812727 0.0 0.00 -31.089257598370 -31.089257598370 -31.089257598370 -31.068471056557 0.0000 0.0000 0.0000 0.0000
38 0.018010210430812 0.0 0.00 -31.094197492837 -31.094197492837 -31.094197492837 -31.076187282406 0.0000 0.0000 0.0000 0.0000
39 0.016850225218881 0.0 0.00 -31.100089361658 -31.100089361658 -31.100089361658 -31.083239136439 0.0000 0.0000 0.0000 0.0000
40 0.016193451712696 0.0 0.00 -31.106136204115 -31.106136204115 -31.106136204115 -31.089942752402 0.0000 0.0000 0.0000 0.0000
41 0.015309722899936 0.0 0.00 -31.111594735642 -31.111594735642 -31.111594735642 -31.096285012742 0.0000 0.0000 0.0000 0.0000
42 0.014053506313358 0.0 0.00 -31.116199201503 -31.116199201503 -31.116199201503 -31.102145695190 0.0000 0.0000 0.0000 0.0000
43 0.012629493419580 0.0 0.00 -31.120081667254 -31.120081667254 -31.120081667254 -31.107452173835 0.0000 0.0000 0.0000 0.0000
44 0.011264199295670 0.0 0.00 -31.123475400525 -31.123475400525 -31.123475400525 -31.112211201229 0.0000 0.0000 0.0000 0.0000
45 0.010045000218419 0.0 0.00 -31.126512256090 -31.126512256090 -31.126512256090 -31.116467255872 0.0000 0.0000 0.0000 0.0000
46 0.008952974205213 0.0 0.00 -31.129216425830 -31.129216425830 -31.129216425830 -31.120263451624 0.0000 0.0000 0.0000 0.0000
47 0.007960143676747 0.0 0.00 -31.131597435766 -31.131597435766 -31.131597435766 -31.123637292089 0.0000 0.0000 0.0000 0.0000
48 0.007071405898170 0.0 0.00 -31.133703897695 -31.133703897695 -31.133703897695 -31.126632491797 0.0000 0.0000 0.0000 0.0000
49 0.006298782812059 0.0 0.00 -31.135598135247 -31.135598135247 -31.135598135247 -31.129299352435 0.0000 0.0000 0.0000 0.0000
50 0.005631037857943 0.0 0.00 -31.137313424406 -31.137313424406 -31.137313424406 -31.131682386549 0.0000 0.0000 0.0000 0.0000
51 0.005042619612078 0.0 0.00 -31.138856009387 -31.138856009387 -31.138856009387 -31.133813389775 0.0000 0.0000 0.0000 0.0000
52 0.004522515332749 0.0 0.00 -31.140241475725 -31.140241475725 -31.140241475725 -31.135718960392 0.0000 0.0000 0.0000 0.0000
53 0.004080599079002 0.0 0.00 -31.141511966528 -31.141511966528 -31.141511966528 -31.137431367449 0.0000 0.0000 0.0000 0.0000
54 0.003724318045919 0.0 0.00 -31.142712555750 -31.142712555750 -31.142712555750 -31.138988237704 0.0000 0.0000 0.0000 0.0000
55 0.003437171146664 0.0 0.00 -31.143858701216 -31.143858701216 -31.143858701216 -31.140421530070 0.0000 0.0000 0.0000 0.0000
56 0.003184733436114 0.0 0.00 -31.144933351739 -31.144933351739 -31.144933351739 -31.141748618303 0.0000 0.0000 0.0000 0.0000
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58 0.002692444510852 0.0 0.00 -31.146791274042 -31.146791274042 -31.146791274042 -31.144098829531 0.0000 0.0000 0.0000 0.0000
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60 0.002230367627228 0.0 0.00 -31.148291736351 -31.148291736351 -31.148291736351 -31.146061368724 0.0000 0.0000 0.0000 0.0000
61 0.002023704527724 0.0 0.00 -31.148935269502 -31.148935269502 -31.148935269502 -31.146911564974 0.0000 0.0000 0.0000 0.0000
62 0.001830680701192 0.0 0.00 -31.149512367849 -31.149512367849 -31.149512367849 -31.147681687147 0.0000 0.0000 0.0000 0.0000
63 0.001649870555282 0.0 0.00 -31.150026524126 -31.150026524126 -31.150026524126 -31.148376653571 0.0000 0.0000 0.0000 0.0000
64 0.001482086762590 0.0 0.00 -31.150483973101 -31.150483973101 -31.150483973101 -31.149001886339 0.0000 0.0000 0.0000 0.0000
65 0.001327910718922 0.0 0.00 -31.150890918901 -31.150890918901 -31.150890918901 -31.149563008182 0.0000 0.0000 0.0000 0.0000
66 0.001186467114191 0.0 0.00 -31.151251625135 -31.151251625135 -31.151251625135 -31.150065158020 0.0000 0.0000 0.0000 0.0000
67 0.001056596397101 0.0 0.00 -31.151569526212 -31.151569526212 -31.151569526212 -31.150512929815 0.0000 0.0000 0.0000 0.0000
68 0.000938154092139 0.0 0.00 -31.151849053887 -31.151849053887 -31.151849053887 -31.150910899795 0.0000 0.0000 0.0000 0.0000
69 0.000831668042762 0.0 0.00 -31.152095617905 -31.152095617905 -31.152095617905 -31.151263949863 0.0000 0.0000 0.0000 0.0000
70 0.000737073437405 0.0 0.00 -31.152314086874 -31.152314086874 -31.152314086874 -31.151577013437 0.0000 0.0000 0.0000 0.0000
71 0.000653162238161 0.0 0.00 -31.152507739543 -31.152507739543 -31.152507739543 -31.151854577305 0.0000 0.0000 0.0000 0.0000
72 0.000578180084039 0.0 0.00 -31.152678611544 -31.152678611544 -31.152678611544 -31.152100431460 0.0000 0.0000 0.0000 0.0000
73 0.000510699540194 0.0 0.00 -31.152828477134 -31.152828477134 -31.152828477134 -31.152317777594 0.0000 0.0000 0.0000 0.0000
74 0.000449922139286 0.0 0.00 -31.152959386271 -31.152959386271 -31.152959386271 -31.152509464132 0.0000 0.0000 0.0000 0.0000
75 0.000395408149446 0.0 0.00 -31.153073533346 -31.153073533346 -31.153073533346 -31.152678125197 0.0000 0.0000 0.0000 0.0000
76 0.000346735152423 0.0 0.00 -31.153172933474 -31.153172933474 -31.153172933474 -31.152826198322 0.0000 0.0000 0.0000 0.0000
77 0.000303399880216 0.0 0.00 -31.153259308790 -31.153259308790 -31.153259308790 -31.152955908910 0.0000 0.0000 0.0000 0.0000
78 0.000264894091608 0.0 0.00 -31.153334172467 -31.153334172467 -31.153334172467 -31.153069278375 0.0000 0.0000 0.0000 0.0000
79 0.000230767310222 0.0 0.00 -31.153398914514 -31.153398914514 -31.153398914514 -31.153168147204 0.0000 0.0000 0.0000 0.0000
80 0.000200615723971 0.0 0.00 -31.153454802805 -31.153454802805 -31.153454802805 -31.153254187081 0.0000 0.0000 0.0000 0.0000
81 0.000174053067605 0.0 0.00 -31.153502966475 -31.153502966475 -31.153502966475 -31.153328913408 0.0000 0.0000 0.0000 0.0000
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83 0.000130257022553 0.0 0.00 -31.153579965877 -31.153579965877 -31.153579965877 -31.153449708854 0.0000 0.0000 0.0000 0.0000
84 0.000112398541822 0.0 0.00 -31.153610488583 -31.153610488583 -31.153610488583 -31.153498090042 0.0000 0.0000 0.0000 0.0000
85 0.000096867680065 0.0 0.00 -31.153636680052 -31.153636680052 -31.153636680052 -31.153539812371 0.0000 0.0000 0.0000 0.0000
86 0.000083404817791 0.0 0.00 -31.153659158260 -31.153659158260 -31.153659158260 -31.153575753442 0.0000 0.0000 0.0000 0.0000
87 0.000071756620194 0.0 0.00 -31.153678446776 -31.153678446776 -31.153678446776 -31.153606690156 0.0000 0.0000 0.0000 0.0000
88 0.000061686386165 0.0 0.00 -31.153694982443 -31.153694982443 -31.153694982443 -31.153633296057 0.0000 0.0000 0.0000 0.0000
89 0.000052984160890 0.0 0.00 -31.153709142097 -31.153709142097 -31.153709142097 -31.153656157936 0.0000 0.0000 0.0000 0.0000
90 0.000045468320424 0.0 0.00 -31.153721253839 -31.153721253839 -31.153721253839 -31.153675785519 0.0000 0.0000 0.0000 0.0000
91 0.000038980784814 0.0 0.00 -31.153731601675 -31.153731601675 -31.153731601675 -31.153692620890 0.0000 0.0000 0.0000 0.0000
92 0.000033382826722 0.0 0.00 -31.153740429166 -31.153740429166 -31.153740429166 -31.153707046339 0.0000 0.0000 0.0000 0.0000
93 0.000028554509691 0.0 0.00 -31.153747946780 -31.153747946780 -31.153747946780 -31.153719392270 0.0000 0.0000 0.0000 0.0000
94 0.000024394737989 0.0 0.00 -31.153754340222 -31.153754340222 -31.153754340222 -31.153729945484 0.0000 0.0000 0.0000 0.0000
95 0.000020818169824 0.0 0.00 -31.153759774420 -31.153759774420 -31.153759774420 -31.153738956251 0.0000 0.0000 0.0000 0.0000
96 0.000017749720448 0.0 0.00 -31.153764392591 -31.153764392591 -31.153764392591 -31.153746642870 0.0000 0.0000 0.0000 0.0000
97 0.000015120752267 0.0 0.00 -31.153768315120 -31.153768315120 -31.153768315120 -31.153753194368 0.0000 0.0000 0.0000 0.0000
98 0.000012869224244 0.0 0.00 -31.153771642390 -31.153771642390 -31.153771642390 -31.153758773166 0.0000 0.0000 0.0000 0.0000
99 0.000010941766964 0.0 0.00 -31.153774460488 -31.153774460488 -31.153774460488 -31.153763518721 0.0000 0.0000 0.0000 0.0000
100 0.000009294149103 0.0 0.00 -31.153776845602 -31.153776845602 -31.153776845602 -31.153767551453 0.0000 0.0000 0.0000 0.0000
writing restart file (with schema): ./si_50.save/
restart : 0.00s CPU 0.00s WALL ( 1 calls)
101 0.000007889121773 0.0 0.00 -31.153778864911 -31.153778864911 -31.153778864911 -31.153770975789 0.0000 0.0000 0.0000 0.0000
102 0.000006693628402 0.0 0.00 -31.153780575640 -31.153780575640 -31.153780575640 -31.153773882012 0.0000 0.0000 0.0000 0.0000
103 0.000005677542644 0.0 0.00 -31.153782025089 -31.153782025089 -31.153782025089 -31.153776347546 0.0000 0.0000 0.0000 0.0000
104 0.000004814022713 0.0 0.00 -31.153783252396 -31.153783252396 -31.153783252396 -31.153778438374 0.0000 0.0000 0.0000 0.0000
105 0.000004080077179 0.0 0.00 -31.153784290727 -31.153784290727 -31.153784290727 -31.153780210649 0.0000 0.0000 0.0000 0.0000
106 0.000003456371446 0.0 0.00 -31.153785168587 -31.153785168587 -31.153785168587 -31.153781712215 0.0000 0.0000 0.0000 0.0000
107 0.000002926514719 0.0 0.00 -31.153785910331 -31.153785910331 -31.153785910331 -31.153782983817 0.0000 0.0000 0.0000 0.0000
108 0.000002476486566 0.0 0.00 -31.153786536597 -31.153786536597 -31.153786536597 -31.153784060110 0.0000 0.0000 0.0000 0.0000
109 0.000002094376200 0.0 0.00 -31.153787064959 -31.153787064959 -31.153787064959 -31.153784970583 0.0000 0.0000 0.0000 0.0000
110 0.000001770154774 0.0 0.00 -31.153787510102 -31.153787510102 -31.153787510102 -31.153785739947 0.0000 0.0000 0.0000 0.0000
111 0.000001495308590 0.0 0.00 -31.153787886226 -31.153787886226 -31.153787886226 -31.153786390917 0.0000 0.0000 0.0000 0.0000
112 0.000001262478897 0.0 0.00 -31.153788202921 -31.153788202921 -31.153788202921 -31.153786940442 0.0000 0.0000 0.0000 0.0000
113 0.000001065288577 0.0 0.00 -31.153788469663 -31.153788469663 -31.153788469663 -31.153787404375 0.0000 0.0000 0.0000 0.0000
114 0.000000898312503 0.0 0.00 -31.153788693667 -31.153788693667 -31.153788693667 -31.153787795354 0.0000 0.0000 0.0000 0.0000
115 0.000000757016770 0.0 0.00 -31.153788882627 -31.153788882627 -31.153788882627 -31.153788125610 0.0000 0.0000 0.0000 0.0000
116 0.000000637594504 0.0 0.00 -31.153789041430 -31.153789041430 -31.153789041430 -31.153788403835 0.0000 0.0000 0.0000 0.0000
117 0.000000536780995 0.0 0.00 -31.153789174774 -31.153789174774 -31.153789174774 -31.153788637993 0.0000 0.0000 0.0000 0.0000
118 0.000000451744482 0.0 0.00 -31.153789286674 -31.153789286674 -31.153789286674 -31.153788834929 0.0000 0.0000 0.0000 0.0000
119 0.000000380050131 0.0 0.00 -31.153789380527 -31.153789380527 -31.153789380527 -31.153789000476 0.0000 0.0000 0.0000 0.0000
120 0.000000319632208 0.0 0.00 -31.153789459245 -31.153789459245 -31.153789459245 -31.153789139613 0.0000 0.0000 0.0000 0.0000
121 0.000000268740764 0.0 0.00 -31.153789525311 -31.153789525311 -31.153789525311 -31.153789256570 0.0000 0.0000 0.0000 0.0000
122 0.000000225883866 0.0 0.00 -31.153789580797 -31.153789580797 -31.153789580797 -31.153789354913 0.0000 0.0000 0.0000 0.0000
123 0.000000189791994 0.0 0.00 -31.153789627418 -31.153789627418 -31.153789627418 -31.153789437626 0.0000 0.0000 0.0000 0.0000
124 0.000000159398933 0.0 0.00 -31.153789666593 -31.153789666593 -31.153789666593 -31.153789507194 0.0000 0.0000 0.0000 0.0000
125 0.000000133816921 0.0 0.00 -31.153789699507 -31.153789699507 -31.153789699507 -31.153789565690 0.0000 0.0000 0.0000 0.0000
126 0.000000112300157 0.0 0.00 -31.153789727145 -31.153789727145 -31.153789727145 -31.153789614845 0.0000 0.0000 0.0000 0.0000
127 0.000000094211383 0.0 0.00 -31.153789750325 -31.153789750325 -31.153789750325 -31.153789656114 0.0000 0.0000 0.0000 0.0000
128 0.000000079004422 0.0 0.00 -31.153789769726 -31.153789769726 -31.153789769726 -31.153789690721 0.0000 0.0000 0.0000 0.0000
129 0.000000066218613 0.0 0.00 -31.153789785923 -31.153789785923 -31.153789785923 -31.153789719705 0.0000 0.0000 0.0000 0.0000
130 0.000000055472067 0.0 0.00 -31.153789799423 -31.153789799423 -31.153789799423 -31.153789743951 0.0000 0.0000 0.0000 0.0000
131 0.000000046447754 0.0 0.00 -31.153789810667 -31.153789810667 -31.153789810667 -31.153789764219 0.0000 0.0000 0.0000 0.0000
132 0.000000038877538 0.0 0.00 -31.153789820036 -31.153789820036 -31.153789820036 -31.153789781158 0.0000 0.0000 0.0000 0.0000
133 0.000000032531447 0.0 0.00 -31.153789827850 -31.153789827850 -31.153789827850 -31.153789795318 0.0000 0.0000 0.0000 0.0000
134 0.000000027213254 0.0 0.00 -31.153789834375 -31.153789834375 -31.153789834375 -31.153789807162 0.0000 0.0000 0.0000 0.0000
135 0.000000022757987 0.0 0.00 -31.153789839834 -31.153789839834 -31.153789839834 -31.153789817076 0.0000 0.0000 0.0000 0.0000
136 0.000000019027738 0.0 0.00 -31.153789844408 -31.153789844408 -31.153789844408 -31.153789825380 0.0000 0.0000 0.0000 0.0000
137 0.000000015906223 0.0 0.00 -31.153789848246 -31.153789848246 -31.153789848246 -31.153789832340 0.0000 0.0000 0.0000 0.0000
138 0.000000013294509 0.0 0.00 -31.153789851469 -31.153789851469 -31.153789851469 -31.153789838175 0.0000 0.0000 0.0000 0.0000
139 0.000000011108882 0.0 0.00 -31.153789854173 -31.153789854173 -31.153789854173 -31.153789843064 0.0000 0.0000 0.0000 0.0000
140 0.000000009279616 0.0 0.00 -31.153789856436 -31.153789856436 -31.153789856436 -31.153789847156 0.0000 0.0000 0.0000 0.0000
141 0.000000007749148 0.0 0.00 -31.153789858324 -31.153789858324 -31.153789858324 -31.153789850575 0.0000 0.0000 0.0000 0.0000
142 0.000000006469546 0.0 0.00 -31.153789859895 -31.153789859895 -31.153789859895 -31.153789853425 0.0000 0.0000 0.0000 0.0000
143 0.000000005400234 0.0 0.00 -31.153789861197 -31.153789861197 -31.153789861197 -31.153789855796 0.0000 0.0000 0.0000 0.0000
144 0.000000004506690 0.0 0.00 -31.153789862272 -31.153789862272 -31.153789862272 -31.153789857765 0.0000 0.0000 0.0000 0.0000
145 0.000000003759882 0.0 0.00 -31.153789863157 -31.153789863157 -31.153789863157 -31.153789859397 0.0000 0.0000 0.0000 0.0000
146 0.000000003135747 0.0 0.00 -31.153789863888 -31.153789863888 -31.153789863888 -31.153789860752 0.0000 0.0000 0.0000 0.0000
147 0.000000002614387 0.0 0.00 -31.153789864493 -31.153789864493 -31.153789864493 -31.153789861879 0.0000 0.0000 0.0000 0.0000
148 0.000000002179167 0.0 0.00 -31.153789864999 -31.153789864999 -31.153789864999 -31.153789862820 0.0000 0.0000 0.0000 0.0000
149 0.000000001816036 0.0 0.00 -31.153789865379 -31.153789865379 -31.153789865379 -31.153789863563 0.0000 0.0000 0.0000 0.0000
150 0.000000001513140 0.0 0.00 -31.153789865785 -31.153789865785 -31.153789865785 -31.153789864271 0.0000 0.0000 0.0000 0.0000
151 0.000000001260555 0.0 0.00 -31.153789865961 -31.153789865961 -31.153789865961 -31.153789864700 0.0000 0.0000 0.0000 0.0000
152 0.000000001049997 0.0 0.00 -31.153789866216 -31.153789866216 -31.153789866216 -31.153789865166 0.0000 0.0000 0.0000 0.0000
153 0.000000000874518 0.0 0.00 -31.153789866561 -31.153789866561 -31.153789866561 -31.153789865686 0.0000 0.0000 0.0000 0.0000
154 0.000000000728283 0.0 0.00 -31.153789866847 -31.153789866847 -31.153789866847 -31.153789866119 0.0000 0.0000 0.0000 0.0000
155 0.000000000606406 0.0 0.00 -31.153789867058 -31.153789867058 -31.153789867058 -31.153789866452 0.0000 0.0000 0.0000 0.0000
156 0.000000000504833 0.0 0.00 -31.153789867189 -31.153789867189 -31.153789867189 -31.153789866684 0.0000 0.0000 0.0000 0.0000
157 0.000000000420202 0.0 0.00 -31.153789867247 -31.153789867247 -31.153789867247 -31.153789866827 0.0000 0.0000 0.0000 0.0000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.420202D-09 0.1D-05 0.582432D-10 0.1D-09 0.000000D+00 0.1D+11
MAIN: convergence achieved for system relaxation
* Physical Quantities at step: 158
Pressure of Nuclei (GPa) 0.00000 158
Pressure Total (GPa) -0.80547 158
total energy = -31.15378986725 Hartree a.u.
kinetic energy = 12.29609 Hartree a.u.
electrostatic energy = -38.46068 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 63.83076 Hartree a.u.
pseudopotential energy = -3.03679 Hartree a.u.
n-l pseudopotential energy = 7.53602 Hartree a.u.
exchange-correlation energy = -9.48843 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-7.26 -3.43 -3.43 -3.43 -3.43 -3.43 -3.43 1.24 1.24 1.24
1.24 1.24 1.24 3.99 3.99 3.99
CELL_PARAMETERS
10.60000000 0.00000000 0.00000000
0.00000000 10.60000000 0.00000000
0.00000000 0.00000000 10.60000000
System Density [g/cm^3] : 2.1136057820
System Volume [A.U.^3] : 1191.0160000000
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-0.80546653 0.00000026 0.00000028
0.00000026 -0.80546767 0.00000002
0.00000028 0.00000002 -0.80546289
ATOMIC_POSITIONS
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.53000000000000E+01 0.53000000000000E+01
Si 0.53000000000000E+01 0.00000000000000E+00 0.53000000000000E+01
Si 0.53000000000000E+01 0.53000000000000E+01 0.00000000000000E+00
Si 0.26500000000000E+01 0.26500000000000E+01 0.26500000000000E+01
Si 0.26500000000000E+01 0.79500000000000E+01 0.79500000000000E+01
Si 0.79500000000000E+01 0.26500000000000E+01 0.79500000000000E+01
Si 0.79500000000000E+01 0.79500000000000E+01 0.26500000000000E+01
ATOMIC_VELOCITIES
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Forces acting on atoms (au):
Si -0.27501511507082E-06 -0.17042957342399E-05 0.52288916146591E-06
Si 0.20697589732857E-06 -0.29465616025860E-05 0.67109769815378E-06
Si -0.22650568717125E-07 0.17442961990869E-05 -0.71250713499445E-06
Si 0.85502553305636E-08 0.29046726551925E-05 -0.52615048467127E-06
Si 0.13886886646218E-05 0.13597599288477E-05 -0.18075084655543E-05
Si 0.14512368817673E-06 -0.16692655021651E-06 -0.30770650467785E-05
Si -0.15429584926476E-05 0.39715781111407E-06 0.15413968244241E-05
Si -0.11016342595779E-06 -0.16069071126793E-05 0.33310636255615E-05
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00E+00 0.0000E+00
158 0.000000000349705 0.0 0.00 -31.153789867252 -31.153789867252 -31.153789867252 -31.153789866902 0.0000 0.0000 0.0000 0.0000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.349705D-09 0.1D-05 0.492406D-11 0.1D-09 0.000000D+00 0.1D+11
MAIN: convergence achieved for system relaxation
writing restart file (with schema): ./si_50.save/
restart : 0.00s CPU 0.00s WALL ( 2 calls)
Averaged Physical Quantities
accumulated this run
ekinc : 0.48330 0.48330 (AU)
ekin : 12.83723 12.83723 (AU)
epot : -50.82930 -50.82930 (AU)
total energy : -30.37382 -30.37382 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -30.37382 -30.37382 (AU)
econs : -30.37382 -30.37382 (AU)
pressure : 10.14066 10.14066 (Gpa)
volume : 1191.01600 1191.01600 (AU)
Called by MAIN_LOOP:
initialize : 0.06s CPU 0.10s WALL ( 1 calls)
main_loop : 1.55s CPU 1.55s WALL ( 158 calls)
cpr_total : 1.55s CPU 1.56s WALL ( 1 calls)
Called by INIT_RUN:
Called by CPR:
cpr_md : 1.55s CPU 1.56s WALL ( 158 calls)
move_electro : 1.19s CPU 1.19s WALL ( 158 calls)
Called by move_electrons:
rhoofr : 0.33s CPU 0.33s WALL ( 159 calls)
vofrho : 0.32s CPU 0.33s WALL ( 159 calls)
dforce : 0.46s CPU 0.47s WALL ( 1272 calls)
calphi : 0.00s CPU 0.00s WALL ( 159 calls)
newd : 0.00s CPU 0.00s WALL ( 159 calls)
nlfl : 0.00s CPU 0.00s WALL ( 159 calls)
Called by ortho:
ortho_iter : 0.01s CPU 0.01s WALL ( 159 calls)
rsg : 0.01s CPU 0.01s WALL ( 159 calls)
rhoset : 0.01s CPU 0.01s WALL ( 159 calls)
sigset : 0.01s CPU 0.01s WALL ( 159 calls)
tauset : 0.01s CPU 0.01s WALL ( 159 calls)
ortho : 0.04s CPU 0.04s WALL ( 159 calls)
updatc : 0.01s CPU 0.01s WALL ( 159 calls)
Small boxes:
Low-level routines:
prefor : 0.01s CPU 0.01s WALL ( 159 calls)
nlfq : 0.06s CPU 0.06s WALL ( 159 calls)
nlsm1 : 0.02s CPU 0.02s WALL ( 160 calls)
nlsm2 : 0.06s CPU 0.06s WALL ( 159 calls)
fft : 0.07s CPU 0.07s WALL ( 479 calls)
ffts : 0.05s CPU 0.05s WALL ( 318 calls)
fftw : 0.58s CPU 0.59s WALL ( 3816 calls)
betagx : 0.05s CPU 0.05s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
gram : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.05s CPU 0.06s WALL ( 1 calls)
init_dim : 0.00s CPU 0.00s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_scratch : 0.01s CPU 0.02s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.02s CPU 0.02s WALL ( 160 calls)
CP : 1.64s CPU 1.69s WALL
This run was terminated on: 20:26:41 24Apr2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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