mirror of https://gitlab.com/QEF/q-e.git
578 lines
34 KiB
Plaintext
578 lines
34 KiB
Plaintext
RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input o2-us-para-pbe-6.in
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Program CP v.6.5 starts on 24Apr2020 at 20:26: 7
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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-6.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 = 54
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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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Electron dynamics with newton equations
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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 = 0.0000 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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311 0.000741639447627 0.0 130.37 -31.713964060160 -31.713964060160 -31.712725482999 -31.711983843551 0.0000 0.0000 0.0000 0.0000
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312 0.000946126238893 0.0 196.61 -31.714801054225 -31.714801054225 -31.712933158648 -31.711987032409 0.0000 0.0000 0.0000 0.0000
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313 0.001169441337924 0.0 276.55 -31.715786937685 -31.715786937685 -31.713159627133 -31.711990185795 0.0000 0.0000 0.0000 0.0000
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314 0.001423631235035 0.0 367.66 -31.716908790901 -31.716908790901 -31.713415825538 -31.711992194303 0.0000 0.0000 0.0000 0.0000
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315 0.001731783787968 0.0 466.89 -31.718156675204 -31.718156675204 -31.713720978554 -31.711989194767 0.0000 0.0000 0.0000 0.0000
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316 0.002117975201153 0.0 571.76 -31.719540434928 -31.719540434928 -31.714108430210 -31.711990455009 0.0000 0.0000 0.0000 0.0000
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317 0.002591579084301 0.0 681.33 -31.721057591793 -31.721057591793 -31.714584653046 -31.711993073962 0.0000 0.0000 0.0000 0.0000
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318 0.003137731948472 0.0 796.48 -31.722701505241 -31.722701505241 -31.715134589832 -31.711996857883 0.0000 0.0000 0.0000 0.0000
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319 0.003722303569860 0.0 919.48 -31.724458360025 -31.724458360025 -31.715722930515 -31.712000626946 0.0000 0.0000 0.0000 0.0000
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320 0.004308250099810 0.0 1052.94 -31.726315216495 -31.726315216495 -31.716311861697 -31.712003611597 0.0000 0.0000 0.0000 0.0000
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321 0.004871683698735 0.0 1198.61 -31.728265275601 -31.728265275601 -31.716878000808 -31.712006317109 0.0000 0.0000 0.0000 0.0000
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322 0.005408354861206 0.0 1356.32 -31.730303871967 -31.730303871967 -31.717418284843 -31.712009929982 0.0000 0.0000 0.0000 0.0000
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323 0.005930793387838 0.0 1523.48 -31.732419449306 -31.732419449306 -31.717945761486 -31.712014968098 0.0000 0.0000 0.0000 0.0000
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324 0.006462485089417 0.0 1695.33 -31.734589614373 -31.734589614373 -31.718483222126 -31.712020737036 0.0000 0.0000 0.0000 0.0000
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325 0.007032701028946 0.0 1865.98 -31.736786545071 -31.736786545071 -31.719058896303 -31.712026195274 0.0000 0.0000 0.0000 0.0000
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326 0.007669364221295 0.0 2029.88 -31.738980863256 -31.738980863256 -31.719696087029 -31.712026722808 0.0000 0.0000 0.0000 0.0000
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327 0.008386839386085 0.0 2183.29 -31.741161185094 -31.741161185094 -31.720418966836 -31.712032127450 0.0000 0.0000 0.0000 0.0000
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328 0.009172778861625 0.0 2325.07 -31.743300573402 -31.743300573402 -31.721211419033 -31.712038640171 0.0000 0.0000 0.0000 0.0000
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329 0.009984328314741 0.0 2456.50 -31.745367849544 -31.745367849544 -31.722030027453 -31.712045699138 0.0000 0.0000 0.0000 0.0000
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330 0.010760235784292 0.0 2580.22 -31.747325204264 -31.747325204264 -31.722812038725 -31.712051802941 0.0000 0.0000 0.0000 0.0000
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331 0.011443474447086 0.0 2698.55 -31.749136859111 -31.749136859111 -31.723499506841 -31.712056032394 0.0000 0.0000 0.0000 0.0000
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332 0.012000040649708 0.0 2811.93 -31.750773647394 -31.750773647394 -31.724059098800 -31.712059058150 0.0000 0.0000 0.0000 0.0000
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333 0.012423117729469 0.0 2917.86 -31.752206456140 -31.752206456140 -31.724485551108 -31.712062433378 0.0000 0.0000 0.0000 0.0000
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334 0.012724269669019 0.0 3010.71 -31.753394184734 -31.753394184734 -31.724791146244 -31.712066876575 0.0000 0.0000 0.0000 0.0000
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335 0.012922057209241 0.0 3082.59 -31.754279482519 -31.754279482519 -31.724993571727 -31.712071514518 0.0000 0.0000 0.0000 0.0000
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336 0.013035406081152 0.0 3124.93 -31.754798387588 -31.754798387588 -31.725110210478 -31.712074804397 0.0000 0.0000 0.0000 0.0000
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337 0.013079485840616 0.0 3130.43 -31.754891277651 -31.754891277651 -31.725150822512 -31.712071336671 0.0000 0.0000 0.0000 0.0000
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338 0.013057978221044 0.0 3094.63 -31.754530413846 -31.754530413846 -31.725130087643 -31.712072109422 0.0000 0.0000 0.0000 0.0000
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339 0.012952686210472 0.0 3016.57 -31.753684721044 -31.753684721044 -31.725025947592 -31.712073261381 0.0000 0.0000 0.0000 0.0000
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340 0.012720551642811 0.0 2898.43 -31.752331098651 -31.752331098651 -31.724794750392 -31.712074198749 0.0000 0.0000 0.0000 0.0000
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341 0.012306958723757 0.0 2744.23 -31.750450914820 -31.750450914820 -31.724379501227 -31.712072542503 0.0000 0.0000 0.0000 0.0000
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342 0.011671410963543 0.0 2558.42 -31.748043485641 -31.748043485641 -31.723737424140 -31.712066013177 0.0000 0.0000 0.0000 0.0000
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343 0.010809248036668 0.0 2344.75 -31.745139764752 -31.745139764752 -31.722863632198 -31.712054384161 0.0000 0.0000 0.0000 0.0000
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344 0.009754576297559 0.0 2106.19 -31.741798657483 -31.741798657483 -31.721788946724 -31.712034370426 0.0000 0.0000 0.0000 0.0000
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345 0.008564460437804 0.0 1845.65 -31.738117124278 -31.738117124278 -31.720582639376 -31.712018178938 0.0000 0.0000 0.0000 0.0000
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346 0.007298556939512 0.0 1567.41 -31.734190919474 -31.734190919474 -31.719299872112 -31.712001315172 0.0000 0.0000 0.0000 0.0000
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347 0.006008613539635 0.0 1278.51 -31.730138160935 -31.730138160935 -31.717991759755 -31.711983146216 0.0000 0.0000 0.0000 0.0000
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348 0.004740254247366 0.0 989.52 -31.726104588561 -31.726104588561 -31.716703683694 -31.711963429447 0.0000 0.0000 0.0000 0.0000
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349 0.003538754188928 0.0 714.10 -31.722266326772 -31.722266326772 -31.715482101107 -31.711943346918 0.0000 0.0000 0.0000 0.0000
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350 0.002450944776750 0.0 467.35 -31.718815918935 -31.718815918935 -31.714375860279 -31.711924915503 0.0000 0.0000 0.0000 0.0000
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351 0.001523591361809 0.0 263.60 -31.715937375926 -31.715937375926 -31.713433101933 -31.711909510571 0.0000 0.0000 0.0000 0.0000
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352 0.000803178380677 0.0 114.12 -31.713784726327 -31.713784726327 -31.712700511183 -31.711897332802 0.0000 0.0000 0.0000 0.0000
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353 0.000337676812422 0.0 25.92 -31.712472336170 -31.712472336170 -31.712226045078 -31.711888368265 0.0000 0.0000 0.0000 0.0000
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354 0.000174125252735 0.0 1.58 -31.712072725551 -31.712072725551 -31.712057731099 -31.711883605846 0.0000 0.0000 0.0000 0.0000
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355 0.000346650848747 0.0 40.13 -31.712612837437 -31.712612837437 -31.712231596823 -31.711884945974 0.0000 0.0000 0.0000 0.0000
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356 0.000858819436965 0.0 138.33 -31.714066750159 -31.714066750159 -31.712752533480 -31.711893714043 0.0000 0.0000 0.0000 0.0000
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357 0.001672414971063 0.0 291.61 -31.716352050524 -31.716352050524 -31.713581669070 -31.711909254099 0.0000 0.0000 0.0000 0.0000
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358 0.002712621670904 0.0 494.26 -31.719337352017 -31.719337352017 -31.714641630790 -31.711929009119 0.0000 0.0000 0.0000 0.0000
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359 0.003888293747315 0.0 739.06 -31.722859670894 -31.722859670894 -31.715838266616 -31.711949972869 0.0000 0.0000 0.0000 0.0000
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360 0.005115786352011 0.0 1016.45 -31.726742668434 -31.726742668434 -31.717085906445 -31.711970120093 0.0000 0.0000 0.0000 0.0000
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361 0.006334271822062 0.0 1314.20 -31.730808403435 -31.730808403435 -31.718322943073 -31.711988671251 0.0000 0.0000 0.0000 0.0000
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362 0.007508409100655 0.0 1617.81 -31.734883645080 -31.734883645080 -31.719513786865 -31.712005377764 0.0000 0.0000 0.0000 0.0000
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363 0.008622268358329 0.0 1912.02 -31.738807200193 -31.738807200193 -31.720642185592 -31.712019917234 0.0000 0.0000 0.0000 0.0000
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364 0.009670213245084 0.0 2182.97 -31.742446415348 -31.742446415348 -31.721707269525 -31.712037056280 0.0000 0.0000 0.0000 0.0000
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365 0.010647346964782 0.0 2420.25 -31.745687948358 -31.745687948358 -31.722694567575 -31.712047220610 0.0000 0.0000 0.0000 0.0000
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366 0.011540255201781 0.0 2618.20 -31.748470695124 -31.748470695124 -31.723596662760 -31.712056407559 0.0000 0.0000 0.0000 0.0000
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367 0.012320490904329 0.0 2775.98 -31.750758976306 -31.750758976306 -31.724385917622 -31.712065426718 0.0000 0.0000 0.0000 0.0000
|
|
368 0.012945602692936 0.0 2896.35 -31.752536254532 -31.752536254532 -31.725019630031 -31.712074027338 0.0000 0.0000 0.0000 0.0000
|
|
369 0.013370672899789 0.0 2983.75 -31.753798488297 -31.753798488297 -31.725451573229 -31.712080900329 0.0000 0.0000 0.0000 0.0000
|
|
370 0.013566495926281 0.0 3042.36 -31.754554926547 -31.754554926547 -31.725651200622 -31.712084704696 0.0000 0.0000 0.0000 0.0000
|
|
371 0.013534470791330 0.0 3074.77 -31.754836277867 -31.754836277867 -31.725624595288 -31.712090124497 0.0000 0.0000 0.0000 0.0000
|
|
372 0.013308797978078 0.0 3081.56 -31.754673306670 -31.754673306670 -31.725397163360 -31.712088365382 0.0000 0.0000 0.0000 0.0000
|
|
373 0.012944547754140 0.0 3061.79 -31.754118616989 -31.754118616989 -31.725030322013 -31.712085774258 0.0000 0.0000 0.0000 0.0000
|
|
374 0.012498877254227 0.0 3014.24 -31.753218555019 -31.753218555019 -31.724581990188 -31.712083112934 0.0000 0.0000 0.0000 0.0000
|
|
375 0.012015460111043 0.0 2938.74 -31.752014974233 -31.752014974233 -31.724095631432 -31.712080171321 0.0000 0.0000 0.0000 0.0000
|
|
376 0.011517843258724 0.0 2837.18 -31.750548714307 -31.750548714307 -31.723594305078 -31.712076461819 0.0000 0.0000 0.0000 0.0000
|
|
377 0.011010507025385 0.0 2713.70 -31.748863871633 -31.748863871633 -31.723082503818 -31.712071996792 0.0000 0.0000 0.0000 0.0000
|
|
378 0.010483542471419 0.0 2574.21 -31.747007044695 -31.747007044695 -31.722550886573 -31.712067344101 0.0000 0.0000 0.0000 0.0000
|
|
379 0.009918906536093 0.0 2425.14 -31.745021744147 -31.745021744147 -31.721981897329 -31.712062990793 0.0000 0.0000 0.0000 0.0000
|
|
380 0.009298833643002 0.0 2272.10 -31.742943599015 -31.742943599015 -31.721357651588 -31.712058817945 0.0000 0.0000 0.0000 0.0000
|
|
381 0.008615986663486 0.0 2118.93 -31.740801013043 -31.740801013043 -31.720670294294 -31.712054307630 0.0000 0.0000 0.0000 0.0000
|
|
382 0.007881303821778 0.0 1967.21 -31.738624468163 -31.738624468163 -31.719935073690 -31.712053769869 0.0000 0.0000 0.0000 0.0000
|
|
383 0.007124059227425 0.0 1816.66 -31.736431717528 -31.736431717528 -31.719172642745 -31.712048583518 0.0000 0.0000 0.0000 0.0000
|
|
384 0.006382738534460 0.0 1665.91 -31.734253533530 -31.734253533530 -31.718426700579 -31.712043962044 0.0000 0.0000 0.0000 0.0000
|
|
385 0.005691549738327 0.0 1513.62 -31.732111753486 -31.732111753486 -31.717731667858 -31.712040118120 0.0000 0.0000 0.0000 0.0000
|
|
386 0.005070166100685 0.0 1359.49 -31.730022523875 -31.730022523875 -31.717106734117 -31.712036568016 0.0000 0.0000 0.0000 0.0000
|
|
387 0.004521195962200 0.0 1204.74 -31.727999407596 -31.727999407596 -31.716553894753 -31.712032698791 0.0000 0.0000 0.0000 0.0000
|
|
388 0.004033840601924 0.0 1052.04 -31.726057099833 -31.726057099833 -31.716062286684 -31.712028446082 0.0000 0.0000 0.0000 0.0000
|
|
389 0.003589436587324 0.0 904.95 -31.724211176626 -31.724211176626 -31.715613759356 -31.712024322769 0.0000 0.0000 0.0000 0.0000
|
|
390 0.003166665115719 0.0 766.98 -31.722474091694 -31.722474091694 -31.715187436757 -31.712020771641 0.0000 0.0000 0.0000 0.0000
|
|
391 0.002747331677281 0.0 640.76 -31.720852459531 -31.720852459531 -31.714764953995 -31.712017622317 0.0000 0.0000 0.0000 0.0000
|
|
392 0.002323245729506 0.0 527.56 -31.719349611944 -31.719349611944 -31.714337567534 -31.712014321804 0.0000 0.0000 0.0000 0.0000
|
|
393 0.001901204248953 0.0 427.29 -31.717971354735 -31.717971354735 -31.713911916737 -31.712010712488 0.0000 0.0000 0.0000 0.0000
|
|
394 0.001501350098923 0.0 338.91 -31.716732664862 -31.716732664862 -31.713512840048 -31.712011489949 0.0000 0.0000 0.0000 0.0000
|
|
395 0.001147773564165 0.0 261.08 -31.715637618546 -31.715637618546 -31.713157273471 -31.712009499907 0.0000 0.0000 0.0000 0.0000
|
|
396 0.000856686082516 0.0 192.73 -31.714696809152 -31.714696809152 -31.712865758329 -31.712009072246 0.0000 0.0000 0.0000 0.0000
|
|
397 0.000630184863525 0.0 133.56 -31.713908482475 -31.713908482475 -31.712639633472 -31.712009448608 0.0000 0.0000 0.0000 0.0000
|
|
398 0.000459322382538 0.0 84.04 -31.713267176086 -31.713267176086 -31.712468806596 -31.712009484214 0.0000 0.0000 0.0000 0.0000
|
|
399 0.000332746155937 0.0 45.21 -31.712770960425 -31.712770960425 -31.712341401117 -31.712008654961 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 400
|
|
|
|
from rhoofr: total integrated electronic density
|
|
spin up
|
|
in g-space = 7.000000 in r-space = 7.000000
|
|
spin down
|
|
in g-space = 5.000000 in r-space = 5.000000
|
|
Total Electronic Pressure (GPa) -10.10010 400
|
|
Pressure of Nuclei (GPa) 0.00195 400
|
|
Pressure Total (GPa) -2.46183 400
|
|
|
|
Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected)
|
|
|
|
|
|
total energy = -31.71242411228 Hartree a.u.
|
|
kinetic energy = 12.91930 Hartree a.u.
|
|
electrostatic energy = -28.57955 Hartree a.u.
|
|
esr = 0.07091 Hartree a.u.
|
|
eself = 28.72384 Hartree a.u.
|
|
pseudopotential energy = -16.22853 Hartree a.u.
|
|
n-l pseudopotential energy = 6.82580 Hartree a.u.
|
|
exchange-correlation energy = -6.64946 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-28.82 -22.31 -12.70 -11.76 -11.76 -8.29 -8.29
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-27.37 -20.40 -11.95 -9.78 -9.77
|
|
|
|
|
|
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)
|
|
-0.23471363 0.14827404 0.71805120
|
|
0.14827404 -0.41071077 -1.27626176
|
|
0.71805310 -1.27626510 -6.74007814
|
|
ATOMIC_POSITIONS
|
|
O 0.32656561250425E+01 0.20406570431607E+01 0.49033748020354E+01
|
|
O 0.29717927982455E+01 0.25565738579985E+01 0.76170624206810E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O 0.20027047869908E-04 0.10408846435050E-05 -0.74386715990582E-04
|
|
O -0.20027047869908E-04 -0.10408846435328E-05 0.74386715990526E-04
|
|
|
|
Forces acting on atoms (au):
|
|
O -0.11923659464333E-01 0.20036501914124E-01 0.10778279459065E+00
|
|
O 0.10273580772700E-01 -0.20068377140079E-01 -0.10833678170181E+00
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 1.82E+01 1.2766E-01
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
400 0.000243573921269 0.0 18.22 -31.712424112279 -31.712424112279 -31.712250994758 -31.712007420837 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file (with schema): ./o2_54.save/
|
|
restart : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
401 0.000190545728729 0.0 3.77 -31.712232926179 -31.712232926179 -31.712197114739 -31.712006569011 0.0000 0.0000 0.0000 0.0000
|
|
402 0.000175601381077 0.0 1.88 -31.712199761787 -31.712199761787 -31.712181944616 -31.712006343235 0.0000 0.0000 0.0000 0.0000
|
|
403 0.000202313394824 0.0 11.92 -31.712321865519 -31.712321865519 -31.712208608053 -31.712006294658 0.0000 0.0000 0.0000 0.0000
|
|
404 0.000276332136137 0.0 33.00 -31.712595852916 -31.712595852916 -31.712282307262 -31.712005975126 0.0000 0.0000 0.0000 0.0000
|
|
405 0.000404815421802 0.0 64.40 -31.713022317439 -31.713022317439 -31.712410456219 -31.712005640797 0.0000 0.0000 0.0000 0.0000
|
|
406 0.000592159462970 0.0 105.97 -31.713605016006 -31.713605016006 -31.712598293924 -31.712006134461 0.0000 0.0000 0.0000 0.0000
|
|
407 0.000834139105579 0.0 158.22 -31.714345358122 -31.714345358122 -31.712842184726 -31.712008045620 0.0000 0.0000 0.0000 0.0000
|
|
408 0.001116193327915 0.0 222.21 -31.715238382300 -31.715238382300 -31.713127282076 -31.712011088748 0.0000 0.0000 0.0000 0.0000
|
|
409 0.001419312196097 0.0 299.05 -31.716274797023 -31.716274797023 -31.713433661557 -31.712014349361 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 410
|
|
Pressure of Nuclei (GPa) 0.04202 410
|
|
Pressure Total (GPa) -2.38460 410
|
|
|
|
Spin contamination: s(s+1)= 2.00 (Slater) 2.03 (Becke) 2.00 (expected)
|
|
|
|
|
|
total energy = -31.71744703818 Hartree a.u.
|
|
kinetic energy = 12.93663 Hartree a.u.
|
|
electrostatic energy = -28.57033 Hartree a.u.
|
|
esr = 0.07970 Hartree a.u.
|
|
eself = 28.72384 Hartree a.u.
|
|
pseudopotential energy = -16.25218 Hartree a.u.
|
|
n-l pseudopotential energy = 6.82591 Hartree a.u.
|
|
exchange-correlation energy = -6.65747 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-29.04 -22.14 -12.76 -11.85 -11.85 -8.23 -8.22
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 2
|
|
|
|
-27.64 -20.32 -12.01 -9.88 -9.88
|
|
|
|
|
|
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)
|
|
-0.27661512 0.10742648 0.68346146
|
|
0.10742648 -0.40192303 -1.15695767
|
|
0.68346338 -1.15696100 -6.47525933
|
|
ATOMIC_POSITIONS
|
|
O 0.32653877503570E+01 0.20455961851041E+01 0.49198776614416E+01
|
|
O 0.29720611729310E+01 0.25516347160551E+01 0.76005595612748E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O -0.24651348344895E-04 0.81661741369254E-04 0.34577828931659E-03
|
|
O 0.24651348344881E-04 -0.81661741369241E-04 -0.34577828931659E-03
|
|
|
|
Forces acting on atoms (au):
|
|
O -0.11327277269831E-01 0.20582968668069E-01 0.10559896676499E+00
|
|
O 0.11362148759483E-01 -0.20488780176755E-01 -0.10562613563609E+00
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 3.89E+02 1.1877E-01
|
|
410 0.001730454196834 0.0 389.39 -31.717447038181 -31.717447038181 -31.713747625869 -31.712017171672 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file (with schema): ./o2_54.save/
|
|
restart : 0.01s CPU 0.02s WALL ( 2 calls)
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.16550 0.00617 (AU)
|
|
ekin : 13.16671 13.16514 (AU)
|
|
epot : -51.28608 -51.81419 (AU)
|
|
total energy : -31.28826 -31.73189 (AU)
|
|
temperature : 702.27518 1442.89587 (K )
|
|
enthalpy : -31.28826 -31.73189 (AU)
|
|
econs : -31.28158 -31.71819 (AU)
|
|
pressure : 0.72290 -0.26712 (Gpa)
|
|
volume : 1728.00000 1728.00000 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 1.29s CPU 1.33s WALL ( 1 calls)
|
|
main_loop : 27.86s CPU 29.87s WALL ( 100 calls)
|
|
cpr_total : 27.87s CPU 29.89s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
init_readfil : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by CPR:
|
|
cpr_md : 27.87s CPU 29.89s WALL ( 100 calls)
|
|
move_electro : 27.49s CPU 29.47s WALL ( 100 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 5.73s CPU 5.80s WALL ( 100 calls)
|
|
vofrho : 17.89s CPU 19.77s WALL ( 100 calls)
|
|
dforce : 1.02s CPU 1.03s WALL ( 600 calls)
|
|
calphi : 0.02s CPU 0.02s WALL ( 100 calls)
|
|
newd : 2.68s 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 : 0.36s CPU 0.36s 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 : 3.74s CPU 3.83s WALL ( 2302 calls)
|
|
ffts : 0.14s CPU 0.14s WALL ( 200 calls)
|
|
fftw : 1.30s CPU 1.31s WALL ( 1800 calls)
|
|
betagx : 0.69s CPU 0.69s WALL ( 1 calls)
|
|
qradx : 0.48s CPU 0.48s 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 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
strucf : 0.02s CPU 0.02s WALL ( 101 calls)
|
|
calbec : 0.02s CPU 0.02s WALL ( 101 calls)
|
|
|
|
|
|
CP : 29.29s CPU 31.35s WALL
|
|
|
|
|
|
This run was terminated on: 20:26:39 24Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|