mirror of https://gitlab.com/QEF/q-e.git
532 lines
26 KiB
Plaintext
532 lines
26 KiB
Plaintext
RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input o2-us-para-pbe-4.in
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Program CP v.6.5 starts on 24Apr2020 at 20:25:18
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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-4.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 = 50
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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 not allowed to move
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Initial random displacement of ionic coordinates
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specie amplitude
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1 0.600000
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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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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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Randomization of SCALED ionic coordinates
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Old Positions New Positions
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0.271689 0.190595 0.429348 0.270708 0.168133 0.408664
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0.271696 0.190612 0.624172 0.249080 0.214969 0.634706
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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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161 0.335802130258224 0.0 0.00 -29.203402964150 -29.203402964150 -29.203402964150 -28.867600833892 0.0000 0.0000 0.0000 0.0000
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162 0.792575510564474 0.0 0.00 -30.312433723630 -30.312433723630 -30.312433723630 -29.519858213065 0.0000 0.0000 0.0000 0.0000
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163 1.032601626883975 0.0 0.00 -31.123556247010 -31.123556247010 -31.123556247010 -30.090954620126 0.0000 0.0000 0.0000 0.0000
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164 1.041412616674776 0.0 0.00 -31.564829753566 -31.564829753566 -31.564829753566 -30.523417136891 0.0000 0.0000 0.0000 0.0000
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165 0.723986356449049 0.0 0.00 -31.573623784867 -31.573623784867 -31.573623784867 -30.849637428418 0.0000 0.0000 0.0000 0.0000
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166 0.358563508555860 0.0 0.00 -31.391665016489 -31.391665016489 -31.391665016489 -31.033101507933 0.0000 0.0000 0.0000 0.0000
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167 0.145877946089591 0.0 0.00 -31.263484822721 -31.263484822721 -31.263484822721 -31.117606876632 0.0000 0.0000 0.0000 0.0000
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168 0.112762221238181 0.0 0.00 -31.284225810842 -31.284225810842 -31.284225810842 -31.171463589604 0.0000 0.0000 0.0000 0.0000
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169 0.172710005770193 0.0 0.00 -31.412857952619 -31.412857952619 -31.412857952619 -31.240147946849 0.0000 0.0000 0.0000 0.0000
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170 0.224069927370560 0.0 0.00 -31.553802213914 -31.553802213914 -31.553802213914 -31.329732286544 0.0000 0.0000 0.0000 0.0000
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171 0.215516290641553 0.0 0.00 -31.635807883659 -31.635807883659 -31.635807883659 -31.420291593017 0.0000 0.0000 0.0000 0.0000
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172 0.157617968979145 0.0 0.00 -31.648428391539 -31.648428391539 -31.648428391539 -31.490810422560 0.0000 0.0000 0.0000 0.0000
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173 0.092098498463225 0.0 0.00 -31.627155014079 -31.627155014079 -31.627155014079 -31.535056515615 0.0000 0.0000 0.0000 0.0000
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174 0.051851687944531 0.0 0.00 -31.612769685547 -31.612769685547 -31.612769685547 -31.560917997602 0.0000 0.0000 0.0000 0.0000
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175 0.041901326614288 0.0 0.00 -31.622120168570 -31.622120168570 -31.622120168570 -31.580218841955 0.0000 0.0000 0.0000 0.0000
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176 0.047059268840094 0.0 0.00 -31.647099491162 -31.647099491162 -31.647099491162 -31.600040222322 0.0000 0.0000 0.0000 0.0000
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177 0.050491182030652 0.0 0.00 -31.671433517947 -31.671433517947 -31.671433517947 -31.620942335916 0.0000 0.0000 0.0000 0.0000
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178 0.045448396881569 0.0 0.00 -31.685668839409 -31.685668839409 -31.685668839409 -31.640220442528 0.0000 0.0000 0.0000 0.0000
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179 0.034790662472501 0.0 0.00 -31.690403014626 -31.690403014626 -31.690403014626 -31.655612352154 0.0000 0.0000 0.0000 0.0000
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180 0.024260731824539 0.0 0.00 -31.691055307694 -31.691055307694 -31.691055307694 -31.666794575869 0.0000 0.0000 0.0000 0.0000
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181 0.017200546824254 0.0 0.00 -31.692040937650 -31.692040937650 -31.692040937650 -31.674840390826 0.0000 0.0000 0.0000 0.0000
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182 0.013574691823622 0.0 0.00 -31.694624390642 -31.694624390642 -31.694624390642 -31.681049698819 0.0000 0.0000 0.0000 0.0000
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183 0.011723643202371 0.0 0.00 -31.697956836388 -31.697956836388 -31.697956836388 -31.686233193185 0.0000 0.0000 0.0000 0.0000
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184 0.010246951127318 0.0 0.00 -31.700922520751 -31.700922520751 -31.700922520751 -31.690675569623 0.0000 0.0000 0.0000 0.0000
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185 0.008690373373969 0.0 0.00 -31.703122234717 -31.703122234717 -31.703122234717 -31.694431861343 0.0000 0.0000 0.0000 0.0000
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186 0.007209093055047 0.0 0.00 -31.704774348312 -31.704774348312 -31.704774348312 -31.697565255257 0.0000 0.0000 0.0000 0.0000
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187 0.005997000438760 0.0 0.00 -31.706186822557 -31.706186822557 -31.706186822557 -31.700189822118 0.0000 0.0000 0.0000 0.0000
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188 0.005032358722640 0.0 0.00 -31.707438012622 -31.707438012622 -31.707438012622 -31.702405653900 0.0000 0.0000 0.0000 0.0000
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189 0.004172345632860 0.0 0.00 -31.708427825300 -31.708427825300 -31.708427825300 -31.704255479668 0.0000 0.0000 0.0000 0.0000
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190 0.003337569112880 0.0 0.00 -31.709084984364 -31.709084984364 -31.709084984364 -31.705747415251 0.0000 0.0000 0.0000 0.0000
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191 0.002574928927033 0.0 0.00 -31.709480356528 -31.709480356528 -31.709480356528 -31.706905427601 0.0000 0.0000 0.0000 0.0000
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192 0.001982263170069 0.0 0.00 -31.709776691707 -31.709776691707 -31.709776691707 -31.707794428537 0.0000 0.0000 0.0000 0.0000
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193 0.001603241353467 0.0 0.00 -31.710106497302 -31.710106497302 -31.710106497302 -31.708503255948 0.0000 0.0000 0.0000 0.0000
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194 0.001388795025808 0.0 0.00 -31.710496163220 -31.710496163220 -31.710496163220 -31.709107368195 0.0000 0.0000 0.0000 0.0000
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195 0.001238244662867 0.0 0.00 -31.710881562900 -31.710881562900 -31.710881562900 -31.709643318237 0.0000 0.0000 0.0000 0.0000
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196 0.001069360420926 0.0 0.00 -31.711179965646 -31.711179965646 -31.711179965646 -31.710110605225 0.0000 0.0000 0.0000 0.0000
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197 0.000860717131122 0.0 0.00 -31.711354575572 -31.711354575572 -31.711354575572 -31.710493858441 0.0000 0.0000 0.0000 0.0000
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198 0.000645035143913 0.0 0.00 -31.711431586426 -31.711431586426 -31.711431586426 -31.710786551282 0.0000 0.0000 0.0000 0.0000
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199 0.000470697869092 0.0 0.00 -31.711472056772 -31.711472056772 -31.711472056772 -31.711001358903 0.0000 0.0000 0.0000 0.0000
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* Physical Quantities at step: 200
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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) -10.12121 200
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Pressure of Nuclei (GPa) 0.00000 200
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Pressure Total (GPa) -2.51317 200
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Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected)
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total energy = -31.71152869334 Hartree a.u.
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kinetic energy = 12.92871 Hartree a.u.
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electrostatic energy = -28.58238 Hartree a.u.
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esr = 0.06985 Hartree a.u.
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eself = 28.72384 Hartree a.u.
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pseudopotential energy = -16.22393 Hartree a.u.
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n-l pseudopotential energy = 6.81590 Hartree a.u.
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exchange-correlation energy = -6.64983 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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-28.71 -22.27 -12.65 -11.70 -11.70 -8.27 -8.27
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Eigenvalues (eV), kp = 1 , spin = 2
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-27.27 -20.40 -11.91 -9.72 -9.71
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CELL_PARAMETERS
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12.00000000 0.00000000 0.00000000
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0.00000000 12.00000000 0.00000000
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0.00000000 0.00000000 12.00000000
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System Density [g/cm^3] : 0.2075203704
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System Volume [A.U.^3] : 1728.0000000000
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Center of mass square displacement (a.u.): 0.023884
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Total stress (GPa)
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-0.06933890 0.12214803 0.63558090
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0.12214803 -0.27000691 -1.36671525
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0.63558259 -1.36671894 -7.20016956
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ATOMIC_POSITIONS
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O 0.32484902671778E+01 0.20176019628132E+01 0.49039634471675E+01
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O 0.29889586561100E+01 0.25796289383465E+01 0.76164737755484E+01
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ATOMIC_VELOCITIES
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O 0.33085582400244E-06 0.15941785316568E-06 -0.36498202412604E-05
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O 0.29702960232108E-06 0.14139840105720E-06 0.37669076837376E-05
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Forces acting on atoms (au):
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O -0.11831336870714E-01 0.21531410721690E-01 0.15154746993647E+00
|
|
O 0.82412063921803E-02 -0.22484577228144E-01 -0.15854669835288E+00
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 0.00E+00 1.3510E-01
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
200 0.000364194987046 0.0 0.00 -31.711528693340 -31.711528693340 -31.711528693340 -31.711164498353 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file (with schema): ./o2_53.save/
|
|
restart : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
201 0.000316533174420 0.0 0.00 -31.711618449069 -31.711618449069 -31.711618449069 -31.711301915894 0.0000 0.0000 0.0000 0.0000
|
|
202 0.000295567507579 0.0 0.00 -31.711723698651 -31.711723698651 -31.711723698651 -31.711428131144 0.0000 0.0000 0.0000 0.0000
|
|
203 0.000269794552137 0.0 0.00 -31.711813957089 -31.711813957089 -31.711813957089 -31.711544162537 0.0000 0.0000 0.0000 0.0000
|
|
204 0.000225881889432 0.0 0.00 -31.711869405790 -31.711869405790 -31.711869405790 -31.711643523901 0.0000 0.0000 0.0000 0.0000
|
|
205 0.000170641777652 0.0 0.00 -31.711891356892 -31.711891356892 -31.711891356892 -31.711720715115 0.0000 0.0000 0.0000 0.0000
|
|
206 0.000120262935111 0.0 0.00 -31.711896473312 -31.711896473312 -31.711896473312 -31.711776210377 0.0000 0.0000 0.0000 0.0000
|
|
207 0.000086924326066 0.0 0.00 -31.711902958054 -31.711902958054 -31.711902958054 -31.711816033728 0.0000 0.0000 0.0000 0.0000
|
|
208 0.000071878487966 0.0 0.00 -31.711919645400 -31.711919645400 -31.711919645400 -31.711847766912 0.0000 0.0000 0.0000 0.0000
|
|
209 0.000067459211756 0.0 0.00 -31.711944043086 -31.711944043086 -31.711944043086 -31.711876583874 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 210
|
|
Pressure of Nuclei (GPa) 0.00000 210
|
|
Pressure Total (GPa) -2.60450 210
|
|
|
|
Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected)
|
|
|
|
|
|
total energy = -31.71196791949 Hartree a.u.
|
|
kinetic energy = 12.92027 Hartree a.u.
|
|
electrostatic energy = -28.58136 Hartree a.u.
|
|
esr = 0.06985 Hartree a.u.
|
|
eself = 28.72384 Hartree a.u.
|
|
pseudopotential energy = -16.21679 Hartree a.u.
|
|
n-l pseudopotential energy = 6.81333 Hartree a.u.
|
|
exchange-correlation energy = -6.64742 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-28.75 -22.29 -12.69 -11.73 -11.73 -8.30 -8.29
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-27.31 -20.42 -11.95 -9.74 -9.74
|
|
|
|
|
|
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.): 0.023884
|
|
|
|
Total stress (GPa)
|
|
-0.35451652 0.09158583 0.62108335
|
|
0.09158583 -0.55227876 -1.33014670
|
|
0.62108504 -1.33015035 -6.90669974
|
|
ATOMIC_POSITIONS
|
|
O 0.32484902671778E+01 0.20176019628132E+01 0.49039634471675E+01
|
|
O 0.29889586561100E+01 0.25796289383465E+01 0.76164737755484E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O 0.33085582400244E-06 0.15941785316568E-06 -0.36498202412604E-05
|
|
O 0.29702960232108E-06 0.14139840105720E-06 0.37669076837376E-05
|
|
|
|
Forces acting on atoms (au):
|
|
O -0.12439202046669E-01 0.31845597543043E-01 0.14599565542162E+00
|
|
O 0.15848168177776E-01 -0.31669513226132E-01 -0.14442534868118E+00
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 0.00E+00 1.3510E-01
|
|
210 0.000064075240129 0.0 0.00 -31.711967919493 -31.711967919493 -31.711967919493 -31.711903844253 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 : 0.31728 0.11605 (AU)
|
|
ekin : 13.16855 13.00270 (AU)
|
|
epot : -50.78345 -51.34948 (AU)
|
|
total energy : -30.86582 -31.56933 (AU)
|
|
temperature : 0.16754 0.00000 (K )
|
|
enthalpy : -30.86582 -31.56933 (AU)
|
|
econs : -30.86582 -31.56933 (AU)
|
|
pressure : 1.66620 -1.77380 (Gpa)
|
|
volume : 1728.00000 1728.00000 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 1.31s CPU 1.33s WALL ( 1 calls)
|
|
main_loop : 13.97s CPU 15.03s WALL ( 50 calls)
|
|
cpr_total : 13.98s CPU 15.05s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
init_readfil : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by CPR:
|
|
cpr_md : 13.98s CPU 15.05s WALL ( 50 calls)
|
|
move_electro : 13.81s CPU 14.86s WALL ( 50 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 2.89s CPU 2.95s WALL ( 50 calls)
|
|
vofrho : 8.97s CPU 9.95s WALL ( 50 calls)
|
|
dforce : 0.52s CPU 0.52s WALL ( 300 calls)
|
|
calphi : 0.01s CPU 0.01s WALL ( 50 calls)
|
|
newd : 1.35s CPU 1.35s WALL ( 50 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 50 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 0.00s CPU 0.00s WALL ( 100 calls)
|
|
rsg : 0.01s CPU 0.01s WALL ( 100 calls)
|
|
rhoset : 0.00s CPU 0.00s WALL ( 100 calls)
|
|
sigset : 0.00s CPU 0.00s WALL ( 100 calls)
|
|
tauset : 0.00s CPU 0.00s WALL ( 100 calls)
|
|
ortho : 0.04s CPU 0.04s WALL ( 50 calls)
|
|
updatc : 0.00s CPU 0.00s WALL ( 50 calls)
|
|
|
|
Small boxes:
|
|
rhov : 0.19s CPU 0.19s WALL ( 50 calls)
|
|
fftb : 0.78s CPU 0.78s WALL ( 4902 calls)
|
|
|
|
Low-level routines:
|
|
prefor : 0.01s CPU 0.01s WALL ( 51 calls)
|
|
nlfq : 0.03s CPU 0.03s WALL ( 50 calls)
|
|
nlsm1 : 0.01s CPU 0.01s WALL ( 51 calls)
|
|
nlsm2 : 0.03s CPU 0.03s WALL ( 50 calls)
|
|
fft : 1.89s CPU 1.93s WALL ( 1152 calls)
|
|
ffts : 0.07s CPU 0.07s WALL ( 100 calls)
|
|
fftw : 0.65s CPU 0.66s WALL ( 900 calls)
|
|
betagx : 0.69s CPU 0.69s WALL ( 1 calls)
|
|
qradx : 0.47s CPU 0.47s WALL ( 1 calls)
|
|
nlinit : 1.26s CPU 1.27s WALL ( 1 calls)
|
|
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
newnlinit : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
from_restart : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
calbec : 0.01s CPU 0.01s WALL ( 51 calls)
|
|
|
|
|
|
CP : 15.40s CPU 16.50s WALL
|
|
|
|
|
|
This run was terminated on: 20:25:35 24Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|