mirror of https://gitlab.com/QEF/q-e.git
579 lines
34 KiB
Plaintext
579 lines
34 KiB
Plaintext
RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input o2-us-para-pbe-2.in
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Program CP v.6.5 starts on 24Apr2020 at 20:24:42
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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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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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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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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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Fft bands division: nmany = 1
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Reading input from o2-us-para-pbe-2.in
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Job Title: O2 Crystal
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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/giannozz/q-e-pseudolib/test-suite/..//pseudo/O.pbe-rrkjus.UPF
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file type is UPF v.2
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file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
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Main Simulation Parameters (from input)
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---------------------------------------
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Restart Mode = 1 restart
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Number of MD Steps = 100
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Print out every 10 MD Steps
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Reads from unit = 53
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Writes to unit = 53
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MD Simulation time step = 12.00
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Electronic fictitious mass (emass) = 900.00
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emass cut-off = 2.80
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Simulation Cell Parameters (from input)
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external pressure = 0.00 [KBar]
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wmass (calculated) = 4432.73 [AU]
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ibrav = 14
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alat = 12.00000000
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a1 = 12.00000000 0.00000000 0.00000000
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a2 = 0.00000000 12.00000000 0.00000000
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a3 = 0.00000000 0.00000000 12.00000000
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b1 = 0.08333333 0.00000000 0.00000000
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b2 = 0.00000000 0.08333333 0.00000000
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b3 = 0.00000000 0.00000000 0.08333333
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omega = 1728.00000000
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Energy Cut-offs
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---------------
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Ecutwfc = 30.0 Ry, Ecutrho = 240.0 Ry, Ecuts = 120.0 Ry
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Gcutwfc = 10.5 , Gcutrho = 29.6 Gcuts = 20.9
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NOTA BENE: refg, mmx = 0.050000 5760
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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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Electronic states
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-----------------
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Local Spin Density calculation
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Number of Electrons= 12
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Spins up = 7, occupations:
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1.00 1.00 1.00 1.00 1.00 1.00 1.00
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Spins down = 5, occupations:
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1.00 1.00 1.00 1.00 1.00
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Exchange and correlations functionals
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-------------------------------------
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Exchange-correlation= SLA PW PBE PBE
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( 1 4 3 4 0 0 0)
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Ions Simulation Parameters
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--------------------------
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Ions are allowed to move
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Ions dynamics with newton equations
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the temperature is computed for 6 degrees of freedom
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ion dynamics with fricp = 0.1000 and greasp = 1.0000
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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 = 2 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
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3.260309 2.287244 5.163090
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3.260309 2.287244 7.479148
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Ionic position will be re-read from restart file
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All atoms are allowed to move
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Ionic temperature is not controlled
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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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Cell parameters will be re-read from restart file
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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 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
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2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
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3 0.0000 0.0000 12.0000 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 2749 1369 349 108671 38401 4801
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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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60 60 60 60 60 60 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 60 60 60
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Local number of cell to store the grid ( nrxx ) = 216000
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Number of x-y planes for each processors:
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| 60, 60 |
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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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45 45 45 45 45 45 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45
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Local number of cell to store the grid ( nrxx ) = 91125
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Number of x-y planes for each processors:
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| 45, 45 |
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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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24 24 24 24 24 24 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
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Local number of cell to store the grid ( nrxx ) = 13824
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unit vectors of box grid cell
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in real space: in reciprocal space:
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4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
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0.0000 0.0000 4.8000 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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54336 54336 54336 54336.00
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Smooth Mesh
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Global(ngms_g) MinLocal MaxLocal Average
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19201 19201 19201 19201.00
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Wave function Mesh
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Global(ngw_g) MinLocal MaxLocal Average
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2401 2401 2401 2401.00
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Small box Mesh
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ngb = 3490 not distributed to processors
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System geometry initialization
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------------------------------
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cell parameters read from restart file
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ibrav = 14 cell parameters
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cell at current step : h(t)
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12.00000 0.00000 0.00000
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0.00000 12.00000 0.00000
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0.00000 0.00000 12.00000
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cell at previous step : h(t-dt)
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12.00000 0.00000 0.00000
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0.00000 12.00000 0.00000
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0.00000 0.00000 12.00000
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unit vectors of box grid cell
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in real space: in reciprocal space:
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4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
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0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
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Matrix Multiplication Performances
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ortho mmul, time for parallel driver = 0.00000 with 1 procs
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Constraints matrixes will be distributed block like on
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ortho sub-group = 1* 1 procs
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Pseudopotentials initialization
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-------------------------------
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is, nh(is), ngb, kkbeta, lmaxq = 1 8 3490 865 3
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qqq
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-0.1022 0.5410 0.0000 0.0000
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0.5410 -2.5883 0.0000 0.0000
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0.0000 0.0000 0.2297 0.2861
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0.0000 0.0000 0.2861 0.3565
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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= 0
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3 indv= 3 ang. mom= 1
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4 indv= 3 ang. mom= 1
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5 indv= 3 ang. mom= 1
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6 indv= 4 ang. mom= 1
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7 indv= 4 ang. mom= 1
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8 indv= 4 ang. mom= 1
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dion
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0.4798 -1.3236 0.0000 0.0000
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-1.3236 2.2757 0.0000 0.0000
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0.0000 0.0000 0.6278 0.8512
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0.0000 0.0000 0.8512 1.1500
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Cell parameters from input file are used in electron mass preconditioning
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init_tpiba2= 0.27415568
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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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formf: eself= 28.72384
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formf: vps(g=0)= -0.0087653 rhops(g=0)= -0.0034722
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formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422
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formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422
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formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422
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formf: vps(g=0)= -0.0080624 rhops(g=0)= -0.0030274
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formf: sum_g vps(g)= -2.4887968 sum_g rhops(g)= -0.5404975
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Delta V(G=0): 0.021817Ry, 0.593660eV
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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51 0.000063749210378 0.0 0.03 -31.754696418095 -31.754696418095 -31.754696104215 -31.754632355004 0.0000 0.0000 0.0000 0.0000
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52 0.000078118864652 0.0 0.25 -31.754742505000 -31.754742505000 -31.754740174059 -31.754662055194 0.0000 0.0000 0.0000 0.0000
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53 0.000085554875839 0.0 0.51 -31.754787239344 -31.754787239344 -31.754782390849 -31.754696835974 0.0000 0.0000 0.0000 0.0000
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54 0.000086255307228 0.0 0.72 -31.754827004796 -31.754827004796 -31.754820137129 -31.754733881822 0.0000 0.0000 0.0000 0.0000
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55 0.000081637425195 0.0 0.85 -31.754860245276 -31.754860245276 -31.754852202430 -31.754770565005 0.0000 0.0000 0.0000 0.0000
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56 0.000073496425556 0.0 0.90 -31.754886923383 -31.754886923383 -31.754878388008 -31.754804891582 0.0000 0.0000 0.0000 0.0000
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57 0.000063410308089 0.0 0.92 -31.754907741922 -31.754907741922 -31.754899044868 -31.754835634560 0.0000 0.0000 0.0000 0.0000
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58 0.000052554446529 0.0 0.93 -31.754923612848 -31.754923612848 -31.754914767050 -31.754862212603 0.0000 0.0000 0.0000 0.0000
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59 0.000041799101805 0.0 0.97 -31.754935502708 -31.754935502708 -31.754926334073 -31.754884534971 0.0000 0.0000 0.0000 0.0000
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60 0.000031844309812 0.0 1.02 -31.754944432655 -31.754944432655 -31.754934720773 -31.754902876463 0.0000 0.0000 0.0000 0.0000
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61 0.000023247672335 0.0 1.10 -31.754951418165 -31.754951418165 -31.754941011791 -31.754917764119 0.0000 0.0000 0.0000 0.0000
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62 0.000016366521200 0.0 1.17 -31.754957349235 -31.754957349235 -31.754946241980 -31.754929875459 0.0000 0.0000 0.0000 0.0000
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63 0.000011310485526 0.0 1.23 -31.754962841695 -31.754962841695 -31.754951194108 -31.754939883623 0.0000 0.0000 0.0000 0.0000
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64 0.000007961274233 0.0 1.25 -31.754968260436 -31.754968260436 -31.754956362745 -31.754948401471 0.0000 0.0000 0.0000 0.0000
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65 0.000006044456977 0.0 1.24 -31.754973773131 -31.754973773131 -31.754961964478 -31.754955920021 0.0000 0.0000 0.0000 0.0000
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66 0.000005208239149 0.0 1.20 -31.754979433695 -31.754979433695 -31.754968012705 -31.754962804466 0.0000 0.0000 0.0000 0.0000
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67 0.000005083316245 0.0 1.14 -31.754985241157 -31.754985241157 -31.754974403001 -31.754969319685 0.0000 0.0000 0.0000 0.0000
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68 0.000005326248355 0.0 1.07 -31.754991118755 -31.754991118755 -31.754980936054 -31.754975609806 0.0000 0.0000 0.0000 0.0000
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69 0.000005655864202 0.0 1.01 -31.754996977724 -31.754996977724 -31.754987420560 -31.754981764696 0.0000 0.0000 0.0000 0.0000
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70 0.000005881089174 0.0 0.95 -31.755002701944 -31.755002701944 -31.754993679213 -31.754987798124 0.0000 0.0000 0.0000 0.0000
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71 0.000005910023210 0.0 0.90 -31.755008198185 -31.755008198185 -31.754999601810 -31.754993691787 0.0000 0.0000 0.0000 0.0000
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72 0.000005735270019 0.0 0.87 -31.755013389461 -31.755013389461 -31.755005129217 -31.754999393947 0.0000 0.0000 0.0000 0.0000
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73 0.000005402847850 0.0 0.84 -31.755018244504 -31.755018244504 -31.755010268054 -31.755004865206 0.0000 0.0000 0.0000 0.0000
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74 0.000004978990044 0.0 0.81 -31.755022762961 -31.755022762961 -31.755015060397 -31.755010081407 0.0000 0.0000 0.0000 0.0000
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75 0.000004525982995 0.0 0.78 -31.755026934403 -31.755026934403 -31.755019529718 -31.755015003735 0.0000 0.0000 0.0000 0.0000
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76 0.000004089973721 0.0 0.74 -31.755030775705 -31.755030775705 -31.755023710130 -31.755019620156 0.0000 0.0000 0.0000 0.0000
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77 0.000003697724517 0.0 0.70 -31.755034309482 -31.755034309482 -31.755027623083 -31.755023925359 0.0000 0.0000 0.0000 0.0000
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78 0.000003358353963 0.0 0.66 -31.755037568969 -31.755037568969 -31.755031286421 -31.755027928067 0.0000 0.0000 0.0000 0.0000
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79 0.000003067810347 0.0 0.62 -31.755040584865 -31.755040584865 -31.755034708818 -31.755031641007 0.0000 0.0000 0.0000 0.0000
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80 0.000002814957584 0.0 0.58 -31.755043388407 -31.755043388407 -31.755037900639 -31.755035085681 0.0000 0.0000 0.0000 0.0000
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81 0.000002587858019 0.0 0.54 -31.755046005108 -31.755046005108 -31.755040873090 -31.755038285232 0.0000 0.0000 0.0000 0.0000
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82 0.000002378378716 0.0 0.51 -31.755048455644 -31.755048455644 -31.755043641191 -31.755041262812 0.0000 0.0000 0.0000 0.0000
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83 0.000002183828668 0.0 0.48 -31.755050756924 -31.755050756924 -31.755046224017 -31.755044040188 0.0000 0.0000 0.0000 0.0000
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84 0.000002005774046 0.0 0.45 -31.755052922769 -31.755052922769 -31.755048642733 -31.755046636959 0.0000 0.0000 0.0000 0.0000
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85 0.000001847390793 0.0 0.43 -31.755054964925 -31.755054964925 -31.755050918356 -31.755049070966 0.0000 0.0000 0.0000 0.0000
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86 0.000001710929161 0.0 0.40 -31.755056889223 -31.755056889223 -31.755053065009 -31.755051354080 0.0000 0.0000 0.0000 0.0000
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87 0.000001596255961 0.0 0.38 -31.755058705800 -31.755058705800 -31.755055098228 -31.755053501972 0.0000 0.0000 0.0000 0.0000
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88 0.000001500631006 0.0 0.36 -31.755060419118 -31.755060419118 -31.755057024340 -31.755055523709 0.0000 0.0000 0.0000 0.0000
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89 0.000001419383348 0.0 0.34 -31.755062026248 -31.755062026248 -31.755058839268 -31.755057419885 0.0000 0.0000 0.0000 0.0000
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90 0.000001347059526 0.0 0.31 -31.755063541408 -31.755063541408 -31.755060554324 -31.755059207265 0.0000 0.0000 0.0000 0.0000
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91 0.000001278644781 0.0 0.29 -31.755064965470 -31.755064965470 -31.755062167180 -31.755060888535 0.0000 0.0000 0.0000 0.0000
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92 0.000001210536211 0.0 0.28 -31.755066302866 -31.755066302866 -31.755063679934 -31.755062469398 0.0000 0.0000 0.0000 0.0000
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93 0.000001141042120 0.0 0.26 -31.755067558178 -31.755067558178 -31.755065096317 -31.755063955275 0.0000 0.0000 0.0000 0.0000
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94 0.000001070316354 0.0 0.24 -31.755068736063 -31.755068736063 -31.755066421654 -31.755065351338 0.0000 0.0000 0.0000 0.0000
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95 0.000000999829717 0.0 0.23 -31.755069841230 -31.755069841230 -31.755067662440 -31.755066662611 0.0000 0.0000 0.0000 0.0000
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96 0.000000931619005 0.0 0.22 -31.755070881260 -31.755070881260 -31.755068828545 -31.755067896926 0.0000 0.0000 0.0000 0.0000
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97 0.000000867573672 0.0 0.20 -31.755071854129 -31.755071854129 -31.755069920131 -31.755069052557 0.0000 0.0000 0.0000 0.0000
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98 0.000000808950355 0.0 0.19 -31.755072768096 -31.755072768096 -31.755070947087 -31.755070138137 0.0000 0.0000 0.0000 0.0000
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99 0.000000756180463 0.0 0.18 -31.755073626998 -31.755073626998 -31.755071914134 -31.755071157953 0.0000 0.0000 0.0000 0.0000
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* Physical Quantities at step: 100
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from rhoofr: total integrated electronic density
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spin up
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in g-space = 7.000000 in r-space = 7.000000
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spin down
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in g-space = 5.000000 in r-space = 5.000000
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Total Electronic Pressure (GPa) -10.77177 100
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Pressure of Nuclei (GPa) 0.00002 100
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Pressure Total (GPa) -0.17281 100
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Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected)
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total energy = -31.75507443398 Hartree a.u.
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kinetic energy = 13.25152 Hartree a.u.
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electrostatic energy = -28.34418 Hartree a.u.
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esr = 0.30353 Hartree a.u.
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eself = 28.72384 Hartree a.u.
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pseudopotential energy = -16.78613 Hartree a.u.
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n-l pseudopotential energy = 6.92812 Hartree a.u.
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exchange-correlation energy = -6.80440 Hartree a.u.
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average potential = 0.00000 Hartree a.u.
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Eigenvalues (eV), kp = 1 , spin = 1
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-32.51 -20.55 -13.29 -13.25 -13.24 -6.96 -6.96
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Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-31.22 -18.69 -12.41 -11.27 -11.27
|
|
|
|
|
|
CELL_PARAMETERS
|
|
12.00000000 0.00000000 0.00000000
|
|
0.00000000 12.00000000 0.00000000
|
|
0.00000000 0.00000000 12.00000000
|
|
|
|
System Density [g/cm^3] : 0.2075203704
|
|
|
|
|
|
System Volume [A.U.^3] : 1728.0000000000
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.000000
|
|
|
|
Total stress (GPa)
|
|
-0.22130607 0.00012590 -0.00015058
|
|
0.00012590 -0.21982146 -0.00020386
|
|
-0.00015058 -0.00020387 -0.07730371
|
|
ATOMIC_POSITIONS
|
|
O 0.32602583126864E+01 0.22871362045163E+01 0.51548014132418E+01
|
|
O 0.32603596873144E+01 0.22873517954845E+01 0.74874365867578E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O 0.24106735219132E-08 -0.73186175869600E-08 -0.74283028745903E-05
|
|
O -0.24106735219132E-08 0.73186175730822E-08 0.74283028744238E-05
|
|
|
|
Forces acting on atoms (au):
|
|
O 0.38280794624578E-03 0.18772219163140E-03 -0.29621190993954E-02
|
|
O 0.37026284933268E-03 0.17780841978866E-03 0.31252415995856E-02
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 1.69E-01 6.8715E-05
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
100 0.000000708933258 0.0 0.17 -31.755074433981 -31.755074433981 -31.755072824597 -31.755072115664 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file (with schema): ./o2_53.save/
|
|
restart : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
101 0.000000666351788 0.0 0.16 -31.755075187336 -31.755075187336 -31.755073676469 -31.755073010118 0.0000 0.0000 0.0000 0.0000
|
|
102 0.000000627362611 0.0 0.15 -31.755075899131 -31.755075899131 -31.755074481339 -31.755073853976 0.0000 0.0000 0.0000 0.0000
|
|
103 0.000000590962473 0.0 0.14 -31.755076568190 -31.755076568190 -31.755075237638 -31.755074646675 0.0000 0.0000 0.0000 0.0000
|
|
104 0.000000556414132 0.0 0.13 -31.755077197138 -31.755077197138 -31.755075947856 -31.755075391442 0.0000 0.0000 0.0000 0.0000
|
|
105 0.000000523325947 0.0 0.12 -31.755077792712 -31.755077792712 -31.755076618911 -31.755076095585 0.0000 0.0000 0.0000 0.0000
|
|
106 0.000000491616491 0.0 0.12 -31.755078348116 -31.755078348116 -31.755077244454 -31.755076752837 0.0000 0.0000 0.0000 0.0000
|
|
107 0.000000461407473 0.0 0.11 -31.755078870319 -31.755078870319 -31.755077832053 -31.755077370646 0.0000 0.0000 0.0000 0.0000
|
|
108 0.000000432894445 0.0 0.10 -31.755079361642 -31.755079361642 -31.755078384654 -31.755077951760 0.0000 0.0000 0.0000 0.0000
|
|
109 0.000000406234112 0.0 0.10 -31.755079823797 -31.755079823797 -31.755078904515 -31.755078498281 0.0000 0.0000 0.0000 0.0000
|
|
110 0.000000381477072 0.0 0.09 -31.755080258545 -31.755080258545 -31.755079393797 -31.755079012320 0.0000 0.0000 0.0000 0.0000
|
|
111 0.000000358550722 0.0 0.09 -31.755080667427 -31.755080667427 -31.755079854283 -31.755079495732 0.0000 0.0000 0.0000 0.0000
|
|
112 0.000000337283208 0.0 0.08 -31.755081051886 -31.755081051886 -31.755080287532 -31.755079950249 0.0000 0.0000 0.0000 0.0000
|
|
113 0.000000317451094 0.0 0.08 -31.755081413302 -31.755081413302 -31.755080694968 -31.755080377517 0.0000 0.0000 0.0000 0.0000
|
|
114 0.000000298831520 0.0 0.07 -31.755081753010 -31.755081753010 -31.755081077953 -31.755080779121 0.0000 0.0000 0.0000 0.0000
|
|
115 0.000000281243060 0.0 0.07 -31.755082072313 -31.755082072313 -31.755081437842 -31.755081156599 0.0000 0.0000 0.0000 0.0000
|
|
116 0.000000264566400 0.0 0.06 -31.755082372472 -31.755082372472 -31.755081775998 -31.755081511432 0.0000 0.0000 0.0000 0.0000
|
|
117 0.000000248743807 0.0 0.06 -31.755082654696 -31.755082654696 -31.755082093781 -31.755081845037 0.0000 0.0000 0.0000 0.0000
|
|
118 0.000000233762717 0.0 0.06 -31.755082920123 -31.755082920123 -31.755082392511 -31.755082158748 0.0000 0.0000 0.0000 0.0000
|
|
119 0.000000219632010 0.0 0.05 -31.755083169806 -31.755083169806 -31.755082673439 -31.755082453807 0.0000 0.0000 0.0000 0.0000
|
|
120 0.000000206359364 0.0 0.05 -31.755083404714 -31.755083404714 -31.755082937714 -31.755082731355 0.0000 0.0000 0.0000 0.0000
|
|
121 0.000000193935572 0.0 0.05 -31.755083625731 -31.755083625731 -31.755083186380 -31.755082992444 0.0000 0.0000 0.0000 0.0000
|
|
122 0.000000182328225 0.0 0.04 -31.755083833669 -31.755083833669 -31.755083420371 -31.755083238043 0.0000 0.0000 0.0000 0.0000
|
|
123 0.000000171484042 0.0 0.04 -31.755084029282 -31.755084029282 -31.755083640536 -31.755083469052 0.0000 0.0000 0.0000 0.0000
|
|
124 0.000000161336982 0.0 0.04 -31.755084213280 -31.755084213280 -31.755083847658 -31.755083686321 0.0000 0.0000 0.0000 0.0000
|
|
125 0.000000151818462 0.0 0.04 -31.755084386336 -31.755084386336 -31.755084042472 -31.755083890653 0.0000 0.0000 0.0000 0.0000
|
|
126 0.000000142866305 0.0 0.03 -31.755084549098 -31.755084549098 -31.755084225685 -31.755084082819 0.0000 0.0000 0.0000 0.0000
|
|
127 0.000000134430249 0.0 0.03 -31.755084702186 -31.755084702186 -31.755084397983 -31.755084263553 0.0000 0.0000 0.0000 0.0000
|
|
128 0.000000126473318 0.0 0.03 -31.755084846190 -31.755084846190 -31.755084560025 -31.755084433552 0.0000 0.0000 0.0000 0.0000
|
|
129 0.000000118969726 0.0 0.03 -31.755084981668 -31.755084981668 -31.755084712444 -31.755084593474 0.0000 0.0000 0.0000 0.0000
|
|
130 0.000000111900779 0.0 0.03 -31.755085109141 -31.755085109141 -31.755084855836 -31.755084743935 0.0000 0.0000 0.0000 0.0000
|
|
131 0.000000105250418 0.0 0.03 -31.755085229093 -31.755085229093 -31.755084990756 -31.755084885506 0.0000 0.0000 0.0000 0.0000
|
|
132 0.000000099001714 0.0 0.02 -31.755085341974 -31.755085341974 -31.755085117719 -31.755085018718 0.0000 0.0000 0.0000 0.0000
|
|
133 0.000000093135004 0.0 0.02 -31.755085448197 -31.755085448197 -31.755085237197 -31.755085144062 0.0000 0.0000 0.0000 0.0000
|
|
134 0.000000087627731 0.0 0.02 -31.755085548150 -31.755085548150 -31.755085349627 -31.755085261999 0.0000 0.0000 0.0000 0.0000
|
|
135 0.000000082455544 0.0 0.02 -31.755085642196 -31.755085642196 -31.755085455415 -31.755085372960 0.0000 0.0000 0.0000 0.0000
|
|
136 0.000000077594019 0.0 0.02 -31.755085730681 -31.755085730681 -31.755085554947 -31.755085477353 0.0000 0.0000 0.0000 0.0000
|
|
137 0.000000073020305 0.0 0.02 -31.755085813929 -31.755085813929 -31.755085648585 -31.755085575565 0.0000 0.0000 0.0000 0.0000
|
|
138 0.000000068714240 0.0 0.02 -31.755085892254 -31.755085892254 -31.755085736678 -31.755085667964 0.0000 0.0000 0.0000 0.0000
|
|
139 0.000000064658724 0.0 0.02 -31.755085965951 -31.755085965951 -31.755085819558 -31.755085754900 0.0000 0.0000 0.0000 0.0000
|
|
140 0.000000060839403 0.0 0.01 -31.755086035300 -31.755086035300 -31.755085897541 -31.755085836702 0.0000 0.0000 0.0000 0.0000
|
|
141 0.000000057243917 0.0 0.01 -31.755086100561 -31.755086100561 -31.755085970922 -31.755085913678 0.0000 0.0000 0.0000 0.0000
|
|
142 0.000000053861019 0.0 0.01 -31.755086161982 -31.755086161982 -31.755086039980 -31.755085986119 0.0000 0.0000 0.0000 0.0000
|
|
143 0.000000050679819 0.0 0.01 -31.755086219790 -31.755086219790 -31.755086104974 -31.755086054294 0.0000 0.0000 0.0000 0.0000
|
|
144 0.000000047689342 0.0 0.01 -31.755086274197 -31.755086274197 -31.755086166145 -31.755086118455 0.0000 0.0000 0.0000 0.0000
|
|
145 0.000000044878414 0.0 0.01 -31.755086325403 -31.755086325403 -31.755086223716 -31.755086178837 0.0000 0.0000 0.0000 0.0000
|
|
146 0.000000042235826 0.0 0.01 -31.755086373594 -31.755086373594 -31.755086277897 -31.755086235661 0.0000 0.0000 0.0000 0.0000
|
|
147 0.000000039750650 0.0 0.01 -31.755086418945 -31.755086418945 -31.755086328885 -31.755086289135 0.0000 0.0000 0.0000 0.0000
|
|
148 0.000000037412560 0.0 0.01 -31.755086461622 -31.755086461622 -31.755086376867 -31.755086339455 0.0000 0.0000 0.0000 0.0000
|
|
149 0.000000035212074 0.0 0.01 -31.755086501785 -31.755086501785 -31.755086422020 -31.755086386808 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 150
|
|
Pressure of Nuclei (GPa) 0.00000 150
|
|
Pressure Total (GPa) -0.21822 150
|
|
|
|
Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected)
|
|
|
|
|
|
total energy = -31.75508653958 Hartree a.u.
|
|
kinetic energy = 13.24673 Hartree a.u.
|
|
electrostatic energy = -28.34844 Hartree a.u.
|
|
esr = 0.29928 Hartree a.u.
|
|
eself = 28.72384 Hartree a.u.
|
|
pseudopotential energy = -16.77713 Hartree a.u.
|
|
n-l pseudopotential energy = 6.92607 Hartree a.u.
|
|
exchange-correlation energy = -6.80231 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-32.46 -20.57 -13.29 -13.23 -13.22 -6.98 -6.98
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-31.17 -18.71 -12.41 -11.25 -11.25
|
|
|
|
|
|
CELL_PARAMETERS
|
|
12.00000000 0.00000000 0.00000000
|
|
0.00000000 12.00000000 0.00000000
|
|
0.00000000 0.00000000 12.00000000
|
|
|
|
System Density [g/cm^3] : 0.2075203704
|
|
|
|
|
|
System Volume [A.U.^3] : 1728.0000000000
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.000000
|
|
|
|
Total stress (GPa)
|
|
-0.22248934 0.00012975 0.00002510
|
|
0.00012975 -0.22099464 0.00001343
|
|
0.00002510 0.00001343 -0.21117719
|
|
ATOMIC_POSITIONS
|
|
O 0.32602619387440E+01 0.22871383881166E+01 0.51525310662331E+01
|
|
O 0.32603560612568E+01 0.22873496118842E+01 0.74897069337665E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O 0.55431730039412E-08 0.30033213138658E-08 -0.16043228776574E-05
|
|
O -0.55431729761857E-08 -0.30033213277436E-08 0.16043228776574E-05
|
|
|
|
Forces acting on atoms (au):
|
|
O 0.38409351904124E-03 0.18421910060205E-03 -0.58928736503466E-03
|
|
O 0.37877811454148E-03 0.18135120232512E-03 0.73400257671208E-03
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 7.90E-03 1.1150E-04
|
|
150 0.000000033140643 0.0 0.01 -31.755086539582 -31.755086539582 -31.755086464511 -31.755086431370 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file (with schema): ./o2_53.save/
|
|
restart : 0.01s CPU 0.02s WALL ( 2 calls)
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.40551 0.00001 (AU)
|
|
ekin : 13.21863 13.25390 (AU)
|
|
epot : -50.51850 -51.93811 (AU)
|
|
total energy : -30.57203 -31.75504 (AU)
|
|
temperature : 0.23295 0.34943 (K )
|
|
enthalpy : -30.57203 -31.75504 (AU)
|
|
econs : -30.57203 -31.75504 (AU)
|
|
pressure : 2.93870 -0.14963 (Gpa)
|
|
volume : 1728.00000 1728.00000 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 1.29s CPU 1.33s WALL ( 1 calls)
|
|
main_loop : 28.06s CPU 30.08s WALL ( 100 calls)
|
|
cpr_total : 28.07s CPU 30.10s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
init_readfil : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by CPR:
|
|
cpr_md : 28.07s CPU 30.10s WALL ( 100 calls)
|
|
move_electro : 27.69s CPU 29.69s WALL ( 100 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 5.82s CPU 5.87s WALL ( 100 calls)
|
|
vofrho : 17.99s CPU 19.91s WALL ( 100 calls)
|
|
dforce : 1.03s CPU 1.03s WALL ( 600 calls)
|
|
calphi : 0.02s CPU 0.02s WALL ( 100 calls)
|
|
newd : 2.69s CPU 2.71s WALL ( 100 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 100 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 0.00s CPU 0.00s WALL ( 200 calls)
|
|
rsg : 0.01s CPU 0.01s WALL ( 200 calls)
|
|
rhoset : 0.01s CPU 0.01s WALL ( 200 calls)
|
|
sigset : 0.01s CPU 0.01s WALL ( 200 calls)
|
|
tauset : 0.01s CPU 0.01s WALL ( 200 calls)
|
|
ortho : 0.08s CPU 0.08s WALL ( 100 calls)
|
|
updatc : 0.01s CPU 0.01s WALL ( 100 calls)
|
|
|
|
Small boxes:
|
|
rhov : 0.37s CPU 0.37s WALL ( 100 calls)
|
|
fftb : 1.57s CPU 1.58s WALL ( 9901 calls)
|
|
|
|
Low-level routines:
|
|
prefor : 0.02s CPU 0.02s WALL ( 201 calls)
|
|
nlfq : 0.06s CPU 0.06s WALL ( 100 calls)
|
|
nlsm1 : 0.02s CPU 0.02s WALL ( 101 calls)
|
|
nlsm2 : 0.06s CPU 0.06s WALL ( 100 calls)
|
|
fft : 3.78s CPU 3.87s WALL ( 2302 calls)
|
|
ffts : 0.14s CPU 0.14s WALL ( 200 calls)
|
|
fftw : 1.31s CPU 1.31s WALL ( 1800 calls)
|
|
betagx : 0.69s CPU 0.69s WALL ( 1 calls)
|
|
qradx : 0.47s CPU 0.47s WALL ( 1 calls)
|
|
nlinit : 1.25s CPU 1.27s WALL ( 1 calls)
|
|
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
newnlinit : 0.01s CPU 0.03s WALL ( 1 calls)
|
|
from_restart : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
strucf : 0.02s CPU 0.02s WALL ( 101 calls)
|
|
calbec : 0.02s CPU 0.02s WALL ( 101 calls)
|
|
|
|
|
|
CP : 29.49s CPU 31.56s WALL
|
|
|
|
|
|
This run was terminated on: 20:25:13 24Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|