mirror of https://gitlab.com/QEF/q-e.git
591 lines
48 KiB
Plaintext
591 lines
48 KiB
Plaintext
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Program CP v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:38: 9
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Serial multi-threaded version, running on 4 processor cores
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Dumping input parameters
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Reading input from si-vbc-lda-1.in
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Job Title: Silicon vbc
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Atomic Pseudopotentials Parameters
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----------------------------------
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Reading pseudopotential for specie # 1 from file :
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/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF
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file type is UPF v.1
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Main Simulation Parameters (from input)
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---------------------------------------
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Restart Mode = -1 from_scratch
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Number of MD Steps = 200
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Print out every 100 MD Steps
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Reads from unit = 50
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Writes to unit = 50
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MD Simulation time step = 12.00
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Electronic fictitious mass (emass) = 800.00
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emass cut-off = 2.00
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Simulation Cell Parameters (from input)
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external pressure = 0.00 [KBar]
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wmass (calculated) = 31117.79 [AU]
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ibrav = 14
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alat = 10.60000000
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a1 = 10.60000000 0.00000000 0.00000000
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a2 = 0.00000000 10.60000000 0.00000000
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a3 = 0.00000000 0.00000000 10.60000000
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b1 = 0.09433962 0.00000000 0.00000000
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b2 = 0.00000000 0.09433962 0.00000000
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b3 = 0.00000000 0.00000000 0.09433962
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omega = 1191.01600000
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Energy Cut-offs
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---------------
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Ecutwfc = 16.0 Ry, Ecutrho = 64.0 Ry, Ecuts = 64.0 Ry
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Gcutwfc = 6.7 , Gcutrho = 13.5 Gcuts = 13.5
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modified kinetic energy functional, with parameters:
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ecutz = 12.0000 ecsig = 4.0000 ecfix = 12.00
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NOTA BENE: refg, mmx = 0.050000 1536
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Eigenvalues calculated without the kinetic term contribution
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Orthog. with lagrange multipliers : eps = 0.10E-08, max = 30
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verlet algorithm for electron dynamics
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with friction frice = 0.1000 , grease = 1.0000
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Electron dynamics : the temperature is not controlled
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initial random displacement of el. coordinates with amplitude= 0.020000
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Electronic states
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-----------------
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Number of Electrons= 32, of States = 16
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Occupation numbers :
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00
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Exchange and correlations functionals
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-------------------------------------
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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Ions Simulation Parameters
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--------------------------
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Ions are not allowed to move
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Ionic position (from input)
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sorted by specie, and converted to real a.u. coordinates
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Species 1 atoms = 8 mass = 51186.71 (a.u.), 28.08 (amu) rcmax = 0.80 (a.u.)
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0.000000 0.000000 0.000000
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0.000000 5.300000 5.300000
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5.300000 0.000000 5.300000
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5.300000 5.300000 0.000000
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2.650000 2.650000 2.650000
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2.650000 7.950000 7.950000
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7.950000 2.650000 7.950000
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7.950000 7.950000 2.650000
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Ionic position read from input file
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Cell Dynamics Parameters (from STDIN)
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-------------------------------------
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internal stress tensor calculated
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Starting cell generated from CELLDM
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Constant VOLUME Molecular dynamics
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cell parameters are not allowed to move
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Verbosity: iverbosity = 1
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Simulation dimensions initialization
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------------------------------------
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unit vectors of full simulation cell
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in real space: in reciprocal space (units 2pi/alat):
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1 10.6000 0.0000 0.0000 1.0000 0.0000 0.0000
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2 0.0000 10.6000 0.0000 0.0000 1.0000 0.0000
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3 0.0000 0.0000 10.6000 0.0000 0.0000 1.0000
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 577 577 145 10395 10395 1309
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Real Mesh
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---------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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27 27 27 27 27 27 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27
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Local number of cell to store the grid ( nrxx ) = 19683
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Number of x-y planes for each processors:
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nr3l = 27
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Smooth Real Mesh
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----------------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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27 27 27 27 27 27 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27
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Local number of cell to store the grid ( nrxx ) = 19683
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Number of x-y planes for each processors:
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nr3sl = 27
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Small Box Real Mesh
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-------------------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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12 12 12 12 12 12 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 12 12 12
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Local number of cell to store the grid ( nrxx ) = 1728
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unit vectors of box grid cell
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in real space: in reciprocal space:
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4.7111 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 4.7111 0.0000 0.0000 1.0000 0.0000
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0.0000 0.0000 4.7111 0.0000 0.0000 1.0000
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Reciprocal Space Mesh
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---------------------
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Large Mesh
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Global(ngm_g) MinLocal MaxLocal Average
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5198 5198 5198 5198.00
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Smooth Mesh
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Global(ngms_g) MinLocal MaxLocal Average
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5198 5198 5198 5198.00
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Wave function Mesh
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Global(ngw_g) MinLocal MaxLocal Average
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655 655 655 655.00
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Small box Mesh
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ngb = 448 not distributed to processors
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System geometry initialization
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------------------------------
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ibrav = 14 cell parameters read from input file
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unit vectors of box grid cell
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in real space: in reciprocal space:
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4.7111 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 4.7111 0.0000 0.0000 1.0000 0.0000
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0.0000 0.0000 4.7111 0.0000 0.0000 1.0000
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Pseudopotentials initialization
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-------------------------------
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Common initialization
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Specie: 1
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1 indv= 1 ang. mom= 0
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2 indv= 2 ang. mom= 1
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3 indv= 2 ang. mom= 1
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4 indv= 2 ang. mom= 1
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dion
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0.7619 0.0000
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0.0000 1.8417
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Cell parameters from input file are used in electron mass preconditioning
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init_tpiba2= 0.35135651
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Short Legend and Physical Units in the Output
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---------------------------------------------
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NFI [int] - step index
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EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
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TEMPH [K] - Temperature of the fictitious cell dynamics
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TEMP [K] - Ionic temperature
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ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
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ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
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ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
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ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
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Wave Initialization: random initial wave-functions
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Occupation number from init
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nbnd = 16
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00
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formf: eself= 63.83076
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formf: vps(g=0)= -0.0088167 rhops(g=0)= -0.0033585
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formf: sum_g vps(g)= -1.8106621 sum_g rhops(g)= -0.7031023
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Delta V(G=0): 0.054021Ry, 1.469977eV
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from rhoofr: total integrated electronic density
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in g-space = 32.000000 in r-space = 32.000000
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Total Electronic Pressure (GPa) 413.16370 0
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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1 3.782324463893288 0.0 0.00 -2.133716481163 -2.133716481163 -2.133716481163 1.648607982731 0.0000 0.0000 0.0000 0.0000
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2 9.242173578603884 0.0 0.00 -10.844505634668 -10.844505634668 -10.844505634668 -1.602332056064 0.0000 0.0000 0.0000 0.0000
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3 12.125314594064712 0.0 0.00 -18.508256623576 -18.508256623576 -18.508256623576 -6.382942029511 0.0000 0.0000 0.0000 0.0000
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4 10.519541969120475 0.0 0.00 -21.231116520679 -21.231116520679 -21.231116520679 -10.711574551558 0.0000 0.0000 0.0000 0.0000
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5 7.031328199539383 0.0 0.00 -20.761056850290 -20.761056850290 -20.761056850290 -13.729728650751 0.0000 0.0000 0.0000 0.0000
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6 4.915221649962570 0.0 0.00 -20.800281732889 -20.800281732889 -20.800281732889 -15.885060082926 0.0000 0.0000 0.0000 0.0000
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7 4.805443790683688 0.0 0.00 -22.759275146565 -22.759275146565 -22.759275146565 -17.953831355881 0.0000 0.0000 0.0000 0.0000
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8 5.211573946839859 0.0 0.00 -25.383370289517 -25.383370289517 -25.383370289517 -20.171796342678 0.0000 0.0000 0.0000 0.0000
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9 4.792592413277541 0.0 0.00 -27.009317688316 -27.009317688316 -27.009317688316 -22.216725275039 0.0000 0.0000 0.0000 0.0000
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10 3.615553627617087 0.0 0.00 -27.391731762753 -27.391731762753 -27.391731762753 -23.776178135135 0.0000 0.0000 0.0000 0.0000
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11 2.554418129151401 0.0 0.00 -27.459111163596 -27.459111163596 -27.459111163596 -24.904693034445 0.0000 0.0000 0.0000 0.0000
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12 2.081565939528668 0.0 0.00 -27.921006748596 -27.921006748596 -27.921006748596 -25.839440809068 0.0000 0.0000 0.0000 0.0000
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13 1.942733499772108 0.0 0.00 -28.647131082478 -28.647131082478 -28.647131082478 -26.704397582705 0.0000 0.0000 0.0000 0.0000
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14 1.721918647377353 0.0 0.00 -29.181316000125 -29.181316000125 -29.181316000125 -27.459397352748 0.0000 0.0000 0.0000 0.0000
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15 1.341973868509819 0.0 0.00 -29.385083332110 -29.385083332110 -29.385083332110 -28.043109463600 0.0000 0.0000 0.0000 0.0000
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16 1.001044703426893 0.0 0.00 -29.479812666930 -29.479812666930 -29.479812666930 -28.478767963503 0.0000 0.0000 0.0000 0.0000
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17 0.840284175790162 0.0 0.00 -29.684637107238 -29.684637107238 -29.684637107238 -28.844352931448 0.0000 0.0000 0.0000 0.0000
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18 0.800652443637615 0.0 0.00 -29.991104545796 -29.991104545796 -29.991104545796 -29.190452102159 0.0000 0.0000 0.0000 0.0000
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19 0.746841572528749 0.0 0.00 -30.258043631344 -30.258043631344 -30.258043631344 -29.511202058815 0.0000 0.0000 0.0000 0.0000
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20 0.627835793312847 0.0 0.00 -30.408771880370 -30.408771880370 -30.408771880370 -29.780936087057 0.0000 0.0000 0.0000 0.0000
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21 0.491856879840227 0.0 0.00 -30.486397695962 -30.486397695962 -30.486397695962 -29.994540816122 0.0000 0.0000 0.0000 0.0000
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22 0.394832960179594 0.0 0.00 -30.563135282376 -30.563135282376 -30.563135282376 -30.168302322197 0.0000 0.0000 0.0000 0.0000
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23 0.339970010054994 0.0 0.00 -30.658036191705 -30.658036191705 -30.658036191705 -30.318066181650 0.0000 0.0000 0.0000 0.0000
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24 0.298150133110754 0.0 0.00 -30.746274190046 -30.746274190046 -30.746274190046 -30.448124056935 0.0000 0.0000 0.0000 0.0000
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25 0.252030301815220 0.0 0.00 -30.809247667498 -30.809247667498 -30.809247667498 -30.557217365682 0.0000 0.0000 0.0000 0.0000
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26 0.206669191933008 0.0 0.00 -30.853549853059 -30.853549853059 -30.853549853059 -30.646880661126 0.0000 0.0000 0.0000 0.0000
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27 0.171017178728537 0.0 0.00 -30.892865057588 -30.892865057588 -30.892865057588 -30.721847878859 0.0000 0.0000 0.0000 0.0000
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28 0.143990868662560 0.0 0.00 -30.929615267204 -30.929615267204 -30.929615267204 -30.785624398542 0.0000 0.0000 0.0000 0.0000
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29 0.118849243915972 0.0 0.00 -30.957439010666 -30.957439010666 -30.957439010666 -30.838589766750 0.0000 0.0000 0.0000 0.0000
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30 0.093260132674415 0.0 0.00 -30.973570029639 -30.973570029639 -30.973570029639 -30.880309896965 0.0000 0.0000 0.0000 0.0000
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31 0.070891236157384 0.0 0.00 -30.983018308199 -30.983018308199 -30.983018308199 -30.912127072041 0.0000 0.0000 0.0000 0.0000
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32 0.055366305167497 0.0 0.00 -30.992340941659 -30.992340941659 -30.992340941659 -30.936974636492 0.0000 0.0000 0.0000 0.0000
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33 0.045942246291001 0.0 0.00 -31.003398402062 -31.003398402062 -31.003398402062 -30.957456155771 0.0000 0.0000 0.0000 0.0000
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34 0.039143778824359 0.0 0.00 -31.013881747503 -31.013881747503 -31.013881747503 -30.974737968679 0.0000 0.0000 0.0000 0.0000
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35 0.032613730299556 0.0 0.00 -31.021648981232 -31.021648981232 -31.021648981232 -30.989035250933 0.0000 0.0000 0.0000 0.0000
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36 0.026461788733566 0.0 0.00 -31.027056173591 -31.027056173591 -31.027056173591 -31.000594384858 0.0000 0.0000 0.0000 0.0000
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37 0.021761780672399 0.0 0.00 -31.031818686314 -31.031818686314 -31.031818686314 -31.010056905641 0.0000 0.0000 0.0000 0.0000
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38 0.018829428429406 0.0 0.00 -31.036993499818 -31.036993499818 -31.036993499818 -31.018164071388 0.0000 0.0000 0.0000 0.0000
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39 0.017012242786043 0.0 0.00 -31.042413182446 -31.042413182446 -31.042413182446 -31.025400939660 0.0000 0.0000 0.0000 0.0000
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40 0.015496471500529 0.0 0.00 -31.047443124188 -31.047443124188 -31.047443124188 -31.031946652687 0.0000 0.0000 0.0000 0.0000
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41 0.013897425440604 0.0 0.00 -31.051723445418 -31.051723445418 -31.051723445418 -31.037826019978 0.0000 0.0000 0.0000 0.0000
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42 0.012215244771668 0.0 0.00 -31.055249969769 -31.055249969769 -31.055249969769 -31.043034724997 0.0000 0.0000 0.0000 0.0000
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43 0.010552781390758 0.0 0.00 -31.058128401838 -31.058128401838 -31.058128401838 -31.047575620447 0.0000 0.0000 0.0000 0.0000
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44 0.008984159654654 0.0 0.00 -31.060450514153 -31.060450514153 -31.060450514153 -31.051466354498 0.0000 0.0000 0.0000 0.0000
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45 0.007571693989692 0.0 0.00 -31.062326384464 -31.062326384464 -31.062326384464 -31.054754690474 0.0000 0.0000 0.0000 0.0000
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46 0.006374481204176 0.0 0.00 -31.063897759885 -31.063897759885 -31.063897759885 -31.057523278681 0.0000 0.0000 0.0000 0.0000
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47 0.005411933777981 0.0 0.00 -31.065281200133 -31.065281200133 -31.065281200133 -31.059869266355 0.0000 0.0000 0.0000 0.0000
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48 0.004648323737998 0.0 0.00 -31.066525474199 -31.066525474199 -31.066525474199 -31.061877150461 0.0000 0.0000 0.0000 0.0000
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49 0.004025979672929 0.0 0.00 -31.067634557610 -31.067634557610 -31.067634557610 -31.063608577937 0.0000 0.0000 0.0000 0.0000
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50 0.003504943612869 0.0 0.00 -31.068614264955 -31.068614264955 -31.068614264955 -31.065109321342 0.0000 0.0000 0.0000 0.0000
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51 0.003070519395824 0.0 0.00 -31.069488888570 -31.069488888570 -31.069488888570 -31.066418369174 0.0000 0.0000 0.0000 0.0000
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52 0.002717733466854 0.0 0.00 -31.070288669002 -31.070288669002 -31.070288669002 -31.067570935535 0.0000 0.0000 0.0000 0.0000
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53 0.002439406131054 0.0 0.00 -31.071037825527 -31.071037825527 -31.071037825527 -31.068598419396 0.0000 0.0000 0.0000 0.0000
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54 0.002224666160469 0.0 0.00 -31.071753251169 -31.071753251169 -31.071753251169 -31.069528585008 0.0000 0.0000 0.0000 0.0000
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55 0.002059148553252 0.0 0.00 -31.072443795513 -31.072443795513 -31.072443795513 -31.070384646959 0.0000 0.0000 0.0000 0.0000
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56 0.001924271481105 0.0 0.00 -31.073106694170 -31.073106694170 -31.073106694170 -31.071182422689 0.0000 0.0000 0.0000 0.0000
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57 0.001801025749555 0.0 0.00 -31.073729802898 -31.073729802898 -31.073729802898 -31.071928777148 0.0000 0.0000 0.0000 0.0000
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58 0.001678327238761 0.0 0.00 -31.074302801180 -31.074302801180 -31.074302801180 -31.072624473941 0.0000 0.0000 0.0000 0.0000
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59 0.001557518265158 0.0 0.00 -31.074827371845 -31.074827371845 -31.074827371845 -31.073269853580 0.0000 0.0000 0.0000 0.0000
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60 0.001447526251934 0.0 0.00 -31.075316186831 -31.075316186831 -31.075316186831 -31.073868660579 0.0000 0.0000 0.0000 0.0000
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61 0.001355731628744 0.0 0.00 -31.075783462619 -31.075783462619 -31.075783462619 -31.074427730990 0.0000 0.0000 0.0000 0.0000
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62 0.001283486026938 0.0 0.00 -31.076238071855 -31.076238071855 -31.076238071855 -31.074954585828 0.0000 0.0000 0.0000 0.0000
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63 0.001228502784466 0.0 0.00 -31.076684534573 -31.076684534573 -31.076684534573 -31.075456031788 0.0000 0.0000 0.0000 0.0000
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64 0.001188846543708 0.0 0.00 -31.077127256645 -31.077127256645 -31.077127256645 -31.075938410101 0.0000 0.0000 0.0000 0.0000
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65 0.001163683908313 0.0 0.00 -31.077571675022 -31.077571675022 -31.077571675022 -31.076407991114 0.0000 0.0000 0.0000 0.0000
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writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/si_50.save
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restart file written in 0.074 sec.
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185 0.000000166420755 0.0 0.00 -31.153789658311 -31.153789658311 -31.153789658311 -31.153789491890 0.0000 0.0000 0.0000 0.0000
|
|
186 0.000000139732835 0.0 0.00 -31.153789692610 -31.153789692610 -31.153789692610 -31.153789552877 0.0000 0.0000 0.0000 0.0000
|
|
187 0.000000117260809 0.0 0.00 -31.153789721331 -31.153789721331 -31.153789721331 -31.153789604070 0.0000 0.0000 0.0000 0.0000
|
|
188 0.000000098351721 0.0 0.00 -31.153789745371 -31.153789745371 -31.153789745371 -31.153789647019 0.0000 0.0000 0.0000 0.0000
|
|
189 0.000000082451277 0.0 0.00 -31.153789765485 -31.153789765485 -31.153789765485 -31.153789683034 0.0000 0.0000 0.0000 0.0000
|
|
190 0.000000069089361 0.0 0.00 -31.153789782308 -31.153789782308 -31.153789782308 -31.153789713219 0.0000 0.0000 0.0000 0.0000
|
|
191 0.000000057867611 0.0 0.00 -31.153789796374 -31.153789796374 -31.153789796374 -31.153789738507 0.0000 0.0000 0.0000 0.0000
|
|
192 0.000000048448776 0.0 0.00 -31.153789808132 -31.153789808132 -31.153789808132 -31.153789759683 0.0000 0.0000 0.0000 0.0000
|
|
193 0.000000040547604 0.0 0.00 -31.153789817957 -31.153789817957 -31.153789817957 -31.153789777409 0.0000 0.0000 0.0000 0.0000
|
|
194 0.000000033923039 0.0 0.00 -31.153789826165 -31.153789826165 -31.153789826165 -31.153789792242 0.0000 0.0000 0.0000 0.0000
|
|
195 0.000000028371562 0.0 0.00 -31.153789833021 -31.153789833021 -31.153789833021 -31.153789804650 0.0000 0.0000 0.0000 0.0000
|
|
196 0.000000023721495 0.0 0.00 -31.153789838747 -31.153789838747 -31.153789838747 -31.153789815025 0.0000 0.0000 0.0000 0.0000
|
|
197 0.000000019828140 0.0 0.00 -31.153789843527 -31.153789843527 -31.153789843527 -31.153789823699 0.0000 0.0000 0.0000 0.0000
|
|
198 0.000000016569647 0.0 0.00 -31.153789847518 -31.153789847518 -31.153789847518 -31.153789830948 0.0000 0.0000 0.0000 0.0000
|
|
199 0.000000013843484 0.0 0.00 -31.153789850849 -31.153789850849 -31.153789850849 -31.153789837005 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 200
|
|
Pressure of Nuclei (GPa) 0.00000 200
|
|
Pressure Total (GPa) -0.80546 200
|
|
|
|
|
|
total energy = -31.15378985363 Hartree a.u.
|
|
kinetic energy = 12.29609 Hartree a.u.
|
|
electrostatic energy = -38.46068 Hartree a.u.
|
|
esr = 0.00000 Hartree a.u.
|
|
eself = 63.83076 Hartree a.u.
|
|
pseudopotential energy = -3.03679 Hartree a.u.
|
|
n-l pseudopotential energy = 7.53602 Hartree a.u.
|
|
exchange-correlation energy = -9.48843 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-7.26 -3.43 -3.43 -3.43 -3.43 -3.43 -3.43 1.24 1.24 1.24
|
|
1.24 1.24 1.24 3.99 3.99 3.99
|
|
|
|
Allocated memory (kb) = 7028
|
|
|
|
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)
|
|
-0.80546487 0.00000094 -0.00000071
|
|
0.00000094 -0.80546341 0.00000022
|
|
-0.00000071 0.00000022 -0.80546376
|
|
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 -0.49515611967389E-06 -0.16476899767732E-05 -0.69773665394791E-05
|
|
Si 0.11213963218499E-05 0.48554664102615E-05 0.11111513822305E-04
|
|
Si 0.17242117658774E-04 0.15405058252068E-05 -0.10290119166376E-04
|
|
Si -0.17834542125220E-04 -0.47677889003954E-05 0.61465146469307E-05
|
|
Si -0.10800158977920E-04 -0.65544600062752E-05 0.10845787408644E-04
|
|
Si 0.11829891825948E-04 0.10943266914830E-04 -0.77061932830011E-05
|
|
Si -0.58283646289097E-05 0.85911462367393E-05 0.64635358539400E-05
|
|
Si 0.48242967282434E-05 -0.13006602847715E-04 -0.96361135031156E-05
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 0.00E+00 0.0000E+00
|
|
200 0.000000011563442 0.0 0.00 -31.153789853629 -31.153789853629 -31.153789853629 -31.153789842065 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/si_50.save
|
|
restart file written in 0.018 sec.
|
|
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.41426 0.41426 (AU)
|
|
ekin : 12.67249 12.67249 (AU)
|
|
epot : -50.70428 -50.70428 (AU)
|
|
total energy : -30.43606 -30.43606 (AU)
|
|
temperature : 0.00000 0.00000 (K )
|
|
enthalpy : -30.43606 -30.43606 (AU)
|
|
econs : -30.43606 -30.43606 (AU)
|
|
pressure : 7.91034 7.91034 (Gpa)
|
|
volume : 1191.01600 1191.01600 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 0.33s CPU 0.11s WALL ( 1 calls)
|
|
main_loop : 15.61s CPU 5.00s WALL ( 200 calls)
|
|
cpr_total : 15.65s CPU 5.23s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
|
|
Called by CPR:
|
|
cpr_md : 15.65s CPU 5.23s WALL ( 200 calls)
|
|
move_electro : 11.83s CPU 3.20s WALL ( 200 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 2.45s CPU 0.84s WALL ( 201 calls)
|
|
vofrho : 3.05s CPU 0.77s WALL ( 201 calls)
|
|
dforce : 4.55s CPU 1.14s WALL ( 1608 calls)
|
|
calphi : 0.02s CPU 0.00s WALL ( 201 calls)
|
|
newd : 0.01s CPU 0.00s WALL ( 201 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 201 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 0.17s CPU 0.04s WALL ( 201 calls)
|
|
rsg : 0.03s CPU 0.01s WALL ( 201 calls)
|
|
rhoset : 0.28s CPU 0.07s WALL ( 201 calls)
|
|
sigset : 0.27s CPU 0.07s WALL ( 201 calls)
|
|
tauset : 0.27s CPU 0.07s WALL ( 201 calls)
|
|
ortho : 1.03s CPU 0.26s WALL ( 201 calls)
|
|
updatc : 0.13s CPU 0.03s WALL ( 201 calls)
|
|
|
|
Small boxes:
|
|
|
|
Low-level routines:
|
|
prefor : 0.04s CPU 0.01s WALL ( 201 calls)
|
|
nlfq : 1.73s CPU 0.43s WALL ( 201 calls)
|
|
nlsm1 : 0.57s CPU 0.14s WALL ( 202 calls)
|
|
nlsm2 : 1.71s CPU 0.43s WALL ( 201 calls)
|
|
fft : 1.11s CPU 0.28s WALL ( 603 calls)
|
|
ffts : 0.75s CPU 0.19s WALL ( 402 calls)
|
|
fftw : 4.73s CPU 1.34s WALL ( 4824 calls)
|
|
betagx : 0.18s 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 : 0.23s 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 : 0.10s CPU 0.03s WALL ( 1 calls)
|
|
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
calbec : 0.57s CPU 0.14s WALL ( 202 calls)
|
|
|
|
|
|
|
|
CP : 15.99s CPU 5.35s WALL
|
|
|
|
|
|
This run was terminated on: 23:38:14 2Mar2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|