mirror of https://gitlab.com/QEF/q-e.git
568 lines
46 KiB
Plaintext
568 lines
46 KiB
Plaintext
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Program CP v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:32:50
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Serial multi-threaded version, running on 4 processor cores
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Dumping input parameters
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Reading input from h2o-mt-blyp-4.in
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Job Title: Water Molecule
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Atomic Pseudopotentials Parameters
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----------------------------------
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Reading pseudopotential for specie # 1 from file :
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/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/O.blyp-mt.UPF
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file type is UPF v.1
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Reading pseudopotential for specie # 2 from file :
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/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/H.blyp-vbc.UPF
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file type is UPF v.1
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Main Simulation Parameters (from input)
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---------------------------------------
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Restart Mode = 1 restart
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Number of MD Steps = 200
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Print out every 100 MD Steps
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Reads from unit = 51
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Writes to unit = 51
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MD Simulation time step = 5.00
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Electronic fictitious mass (emass) = 400.00
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emass cut-off = 2.50
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Simulation Cell Parameters (from input)
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external pressure = 0.00 [KBar]
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wmass (calculated) = 2493.41 [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 = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry
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Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
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NOTA BENE: refg, mmx = 0.050000 7680
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Eigenvalues calculated without the kinetic term contribution
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Orthog. with lagrange multipliers : eps = 0.10E-08, max = 300
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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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Number of Electrons= 8, of States = 4
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Occupation numbers :
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2.00 2.00 2.00 2.00
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Exchange and correlations functionals
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-------------------------------------
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Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 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 = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.)
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0.009900 0.009900 0.000000
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Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.)
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1.832500 -0.224300 -0.000100
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-0.224300 1.832500 0.000200
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Ionic position will be re-read from restart file
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NOT all atoms are allowed to move
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indx ..x.. ..y.. ..z..
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1 F F F
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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 3673 3673 917 167037 167037 20815
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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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72 72 72 72 72 72 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
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Local number of cell to store the grid ( nrxx ) = 373248
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Number of x-y planes for each processors:
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nr3l = 72
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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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72 72 72 72 72 72 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
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Local number of cell to store the grid ( nrxx ) = 373248
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Number of x-y planes for each processors:
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nr3sl = 72
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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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83519 83519 83519 83519.00
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Smooth Mesh
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Global(ngms_g) MinLocal MaxLocal Average
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83519 83519 83519 83519.00
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Wave function Mesh
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Global(ngw_g) MinLocal MaxLocal Average
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10408 10408 10408 10408.00
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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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Pseudopotentials initialization
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-------------------------------
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Common initialization
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Specie: 1
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1 indv= 1 ang. mom= 0
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dion
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0.2253
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Specie: 2
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dion
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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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reading restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/h2o_51.save
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restart file read in 0.020 sec.
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formf: eself= 18.94976
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formf: vps(g=0)= -0.0063239 rhops(g=0)= -0.0034722
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formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044
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formf: vps(g=0)= -0.0011896 rhops(g=0)= -0.0005787
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formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674
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Delta V(G=0): 0.009308Ry, 0.253295eV
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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331 0.000035905272941 0.0 16.51 -17.177596747065 -17.177596747065 -17.177429325192 -17.177393419919 0.0000 0.0000 0.0000 0.0000
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332 0.000029332283700 0.0 12.69 -17.177552444125 -17.177552444125 -17.177422857492 -17.177393525209 0.0000 0.0000 0.0000 0.0000
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333 0.000024229199493 0.0 9.42 -17.177514880596 -17.177514880596 -17.177417839158 -17.177393609958 0.0000 0.0000 0.0000 0.0000
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334 0.000020424804709 0.0 6.76 -17.177484607984 -17.177484607984 -17.177414115668 -17.177393690863 0.0000 0.0000 0.0000 0.0000
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335 0.000017745796710 0.0 4.79 -17.177462051162 -17.177462051162 -17.177411438603 -17.177393692806 0.0000 0.0000 0.0000 0.0000
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336 0.000016105851212 0.0 3.56 -17.177447771536 -17.177447771536 -17.177409766129 -17.177393660278 0.0000 0.0000 0.0000 0.0000
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337 0.000015517346336 0.0 3.13 -17.177442282038 -17.177442282038 -17.177409126205 -17.177393608859 0.0000 0.0000 0.0000 0.0000
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338 0.000016031366506 0.0 3.53 -17.177445986938 -17.177445986938 -17.177409606928 -17.177393575561 0.0000 0.0000 0.0000 0.0000
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339 0.000017653867541 0.0 4.76 -17.177458990218 -17.177458990218 -17.177411208034 -17.177393554167 0.0000 0.0000 0.0000 0.0000
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340 0.000020297795945 0.0 6.81 -17.177481020406 -17.177481020406 -17.177413792570 -17.177393494774 0.0000 0.0000 0.0000 0.0000
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341 0.000023807801965 0.0 9.65 -17.177511681868 -17.177511681868 -17.177417342629 -17.177393534827 0.0000 0.0000 0.0000 0.0000
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342 0.000028047633841 0.0 13.21 -17.177550094151 -17.177550094151 -17.177421578939 -17.177393531305 0.0000 0.0000 0.0000 0.0000
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343 0.000032998148867 0.0 17.41 -17.177595493521 -17.177595493521 -17.177426521482 -17.177393523333 0.0000 0.0000 0.0000 0.0000
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344 0.000038799737790 0.0 22.15 -17.177647140262 -17.177647140262 -17.177432342071 -17.177393542333 0.0000 0.0000 0.0000 0.0000
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345 0.000045699521919 0.0 27.34 -17.177704291317 -17.177704291317 -17.177439278601 -17.177393579079 0.0000 0.0000 0.0000 0.0000
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346 0.000053916535843 0.0 32.87 -17.177766168565 -17.177766168565 -17.177447551931 -17.177393635395 0.0000 0.0000 0.0000 0.0000
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347 0.000063485802203 0.0 38.65 -17.177831823498 -17.177831823498 -17.177457194980 -17.177393709178 0.0000 0.0000 0.0000 0.0000
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348 0.000074159013387 0.0 44.57 -17.177900075703 -17.177900075703 -17.177467976621 -17.177393817608 0.0000 0.0000 0.0000 0.0000
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349 0.000085415483888 0.0 50.54 -17.177969425386 -17.177969425386 -17.177479321013 -17.177393905529 0.0000 0.0000 0.0000 0.0000
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350 0.000096581065963 0.0 56.47 -17.178038293821 -17.178038293821 -17.177490571985 -17.177393990919 0.0000 0.0000 0.0000 0.0000
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351 0.000107001295832 0.0 62.26 -17.178105006760 -17.178105006760 -17.177501009376 -17.177394008080 0.0000 0.0000 0.0000 0.0000
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352 0.000116192680784 0.0 67.81 -17.178168080903 -17.178168080903 -17.177510166984 -17.177393974304 0.0000 0.0000 0.0000 0.0000
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353 0.000123913919299 0.0 73.01 -17.178226149174 -17.178226149174 -17.177517776942 -17.177393863023 0.0000 0.0000 0.0000 0.0000
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354 0.000130143991795 0.0 77.73 -17.178278054319 -17.178278054319 -17.177523860562 -17.177393716571 0.0000 0.0000 0.0000 0.0000
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355 0.000134999981140 0.0 81.85 -17.178322687856 -17.178322687856 -17.177528536659 -17.177393536678 0.0000 0.0000 0.0000 0.0000
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356 0.000138646800823 0.0 85.25 -17.178359021398 -17.178359021398 -17.177531993395 -17.177393346594 0.0000 0.0000 0.0000 0.0000
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357 0.000141239303376 0.0 87.82 -17.178386109842 -17.178386109842 -17.177534408102 -17.177393168799 0.0000 0.0000 0.0000 0.0000
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358 0.000142908254071 0.0 89.45 -17.178403112275 -17.178403112275 -17.177535871824 -17.177392963569 0.0000 0.0000 0.0000 0.0000
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359 0.000143769947173 0.0 90.08 -17.178409434211 -17.178409434211 -17.177536437469 -17.177392667522 0.0000 0.0000 0.0000 0.0000
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360 0.000143927952877 0.0 89.67 -17.178405059520 -17.178405059520 -17.177536376823 -17.177392448870 0.0000 0.0000 0.0000 0.0000
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361 0.000143453723575 0.0 88.25 -17.178390042054 -17.178390042054 -17.177535631079 -17.177392177355 0.0000 0.0000 0.0000 0.0000
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362 0.000142346931695 0.0 85.85 -17.178364972911 -17.178364972911 -17.177534279809 -17.177391932877 0.0000 0.0000 0.0000 0.0000
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363 0.000140500103018 0.0 82.57 -17.178330573213 -17.178330573213 -17.177532178881 -17.177391678778 0.0000 0.0000 0.0000 0.0000
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364 0.000137693845121 0.0 78.52 -17.178287731021 -17.178287731021 -17.177529077812 -17.177391383967 0.0000 0.0000 0.0000 0.0000
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365 0.000133632634305 0.0 73.83 -17.178237538696 -17.178237538696 -17.177524757799 -17.177391125165 0.0000 0.0000 0.0000 0.0000
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366 0.000128020433437 0.0 68.65 -17.178181055265 -17.178181055265 -17.177518896395 -17.177390875961 0.0000 0.0000 0.0000 0.0000
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367 0.000120655056019 0.0 63.10 -17.178119434508 -17.178119434508 -17.177511281824 -17.177390626768 0.0000 0.0000 0.0000 0.0000
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368 0.000111517019508 0.0 57.34 -17.178053978701 -17.178053978701 -17.177501923768 -17.177390406748 0.0000 0.0000 0.0000 0.0000
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369 0.000100824822321 0.0 51.47 -17.177986055954 -17.177986055954 -17.177490992681 -17.177390167858 0.0000 0.0000 0.0000 0.0000
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370 0.000089035499982 0.0 45.60 -17.177917272596 -17.177917272596 -17.177478981109 -17.177389945609 0.0000 0.0000 0.0000 0.0000
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371 0.000076784721289 0.0 39.86 -17.177849324194 -17.177849324194 -17.177466519618 -17.177389734896 0.0000 0.0000 0.0000 0.0000
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372 0.000064776553095 0.0 34.34 -17.177783998210 -17.177783998210 -17.177454334360 -17.177389557807 0.0000 0.0000 0.0000 0.0000
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373 0.000053652757179 0.0 29.15 -17.177723060591 -17.177723060591 -17.177443094652 -17.177389441894 0.0000 0.0000 0.0000 0.0000
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374 0.000043884947836 0.0 24.42 -17.177668119145 -17.177668119145 -17.177433258529 -17.177389373581 0.0000 0.0000 0.0000 0.0000
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375 0.000035728656675 0.0 20.25 -17.177620653503 -17.177620653503 -17.177425116925 -17.177389388268 0.0000 0.0000 0.0000 0.0000
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376 0.000029255138537 0.0 16.78 -17.177581876992 -17.177581876992 -17.177418705908 -17.177389450769 0.0000 0.0000 0.0000 0.0000
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377 0.000024441505661 0.0 14.12 -17.177552811389 -17.177552811389 -17.177413963555 -17.177389522049 0.0000 0.0000 0.0000 0.0000
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378 0.000021273286794 0.0 12.35 -17.177534336623 -17.177534336623 -17.177410880817 -17.177389607530 0.0000 0.0000 0.0000 0.0000
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379 0.000019808494503 0.0 11.54 -17.177527106343 -17.177527106343 -17.177409518339 -17.177389709844 0.0000 0.0000 0.0000 0.0000
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380 0.000020175288083 0.0 11.71 -17.177531446165 -17.177531446165 -17.177409984962 -17.177389809674 0.0000 0.0000 0.0000 0.0000
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381 0.000022513484198 0.0 12.85 -17.177547316435 -17.177547316435 -17.177412441582 -17.177389928098 0.0000 0.0000 0.0000 0.0000
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382 0.000026900012125 0.0 14.91 -17.177574132234 -17.177574132234 -17.177416912727 -17.177390012715 0.0000 0.0000 0.0000 0.0000
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383 0.000033303687225 0.0 17.78 -17.177610939116 -17.177610939116 -17.177423404656 -17.177390100969 0.0000 0.0000 0.0000 0.0000
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384 0.000041587353606 0.0 21.35 -17.177656325972 -17.177656325972 -17.177431722542 -17.177390135188 0.0000 0.0000 0.0000 0.0000
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385 0.000051540434310 0.0 25.48 -17.177708756187 -17.177708756187 -17.177441687089 -17.177390146654 0.0000 0.0000 0.0000 0.0000
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386 0.000062902321209 0.0 30.04 -17.177766570420 -17.177766570420 -17.177453026130 -17.177390123809 0.0000 0.0000 0.0000 0.0000
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387 0.000075344382946 0.0 34.89 -17.177828151818 -17.177828151818 -17.177465451871 -17.177390107488 0.0000 0.0000 0.0000 0.0000
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388 0.000088415253630 0.0 39.90 -17.177891849008 -17.177891849008 -17.177478532020 -17.177390116766 0.0000 0.0000 0.0000 0.0000
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389 0.000101492222913 0.0 44.98 -17.177955920913 -17.177955920913 -17.177491622634 -17.177390130411 0.0000 0.0000 0.0000 0.0000
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390 0.000113795047334 0.0 50.01 -17.178018621427 -17.178018621427 -17.177503975344 -17.177390180296 0.0000 0.0000 0.0000 0.0000
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391 0.000124493485878 0.0 54.90 -17.178078185503 -17.178078185503 -17.177514768229 -17.177390274744 0.0000 0.0000 0.0000 0.0000
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392 0.000132888246850 0.0 59.55 -17.178132946669 -17.178132946669 -17.177523274249 -17.177390386002 0.0000 0.0000 0.0000 0.0000
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393 0.000138595507813 0.0 63.87 -17.178181519476 -17.178181519476 -17.177529084393 -17.177390488886 0.0000 0.0000 0.0000 0.0000
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394 0.000141651032809 0.0 67.75 -17.178222914538 -17.178222914538 -17.177532239812 -17.177390588779 0.0000 0.0000 0.0000 0.0000
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395 0.000142481102476 0.0 71.08 -17.178256504603 -17.178256504603 -17.177533183253 -17.177390702150 0.0000 0.0000 0.0000 0.0000
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396 0.000141747766908 0.0 73.76 -17.178281915619 -17.178281915619 -17.177532602644 -17.177390854877 0.0000 0.0000 0.0000 0.0000
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397 0.000140134178871 0.0 75.68 -17.178298874077 -17.178298874077 -17.177531204113 -17.177391069934 0.0000 0.0000 0.0000 0.0000
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398 0.000138159028536 0.0 76.77 -17.178307078571 -17.178307078571 -17.177529494643 -17.177391335615 0.0000 0.0000 0.0000 0.0000
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399 0.000136085853864 0.0 76.96 -17.178306218394 -17.178306218394 -17.177527713286 -17.177391627433 0.0000 0.0000 0.0000 0.0000
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writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/h2o_51.save
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writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/h2o_51.save
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restart file written in 0.045 sec.
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519 0.000116910710511 0.0 65.09 -17.178151708481 -17.178151708481 -17.177511122785 -17.177394212075 0.0000 0.0000 0.0000 0.0000
|
|
520 0.000121676147626 0.0 69.47 -17.178198657937 -17.178198657937 -17.177515698102 -17.177394021955 0.0000 0.0000 0.0000 0.0000
|
|
521 0.000125272084051 0.0 73.26 -17.178238599856 -17.178238599856 -17.177519047129 -17.177393775045 0.0000 0.0000 0.0000 0.0000
|
|
522 0.000127948564634 0.0 76.36 -17.178270697359 -17.178270697359 -17.177521524203 -17.177393575638 0.0000 0.0000 0.0000 0.0000
|
|
523 0.000129921761034 0.0 78.64 -17.178293934908 -17.178293934908 -17.177523193853 -17.177393272092 0.0000 0.0000 0.0000 0.0000
|
|
524 0.000131364449609 0.0 80.02 -17.178307691472 -17.178307691472 -17.177524309015 -17.177392944565 0.0000 0.0000 0.0000 0.0000
|
|
525 0.000132403321983 0.0 80.43 -17.178311544013 -17.178311544013 -17.177525025164 -17.177392621842 0.0000 0.0000 0.0000 0.0000
|
|
526 0.000133101969025 0.0 79.85 -17.178305292693 -17.178305292693 -17.177525356782 -17.177392254813 0.0000 0.0000 0.0000 0.0000
|
|
527 0.000133425596762 0.0 78.30 -17.178289126878 -17.178289126878 -17.177525307734 -17.177391882137 0.0000 0.0000 0.0000 0.0000
|
|
528 0.000133210031576 0.0 75.83 -17.178263536725 -17.178263536725 -17.177524787458 -17.177391577427 0.0000 0.0000 0.0000 0.0000
|
|
529 0.000132164088677 0.0 72.54 -17.178229133813 -17.178229133813 -17.177523476341 -17.177391312253 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 530
|
|
Pressure of Nuclei (GPa) 0.00755 530
|
|
Pressure Total (GPa) 0.02974 530
|
|
|
|
|
|
total energy = -17.17818675640 Hartree a.u.
|
|
kinetic energy = 12.63450 Hartree a.u.
|
|
electrostatic energy = -18.18263 Hartree a.u.
|
|
esr = 0.15275 Hartree a.u.
|
|
eself = 18.94976 Hartree a.u.
|
|
pseudopotential energy = -9.36747 Hartree a.u.
|
|
n-l pseudopotential energy = 1.95008 Hartree a.u.
|
|
exchange-correlation energy = -4.21267 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-24.81 -12.89 -8.86 -6.92
|
|
|
|
Allocated memory (kb) = 79996
|
|
|
|
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] : 0.1167302083
|
|
|
|
|
|
System Volume [A.U.^3] : 1728.0000000000
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.000029
|
|
|
|
Total stress (GPa)
|
|
0.25060570 -0.01323320 0.02334124
|
|
-0.01323320 -0.09846351 -0.00004529
|
|
0.02334124 -0.00004529 -0.06292342
|
|
ATOMIC_POSITIONS
|
|
O 0.99000000000000E-02 0.99000000000000E-02 0.00000000000000E+00
|
|
H 0.17842621410760E+01 -0.29894612028265E+00 0.12759478286104E+00
|
|
H -0.19370943010456E+00 0.18261635020892E+01 -0.78381116951820E-01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
H -0.72244138960254E-03 0.35686092262417E-03 -0.30025150800830E-04
|
|
H 0.21599236638393E-03 -0.18327652782794E-03 -0.40196866724632E-05
|
|
|
|
Forces acting on atoms (au):
|
|
O -0.13609601765615E-01 -0.12620247594717E-02 -0.97320014884374E-03
|
|
H 0.12238770455365E-01 0.75413917436720E-04 0.94343638535551E-03
|
|
H 0.18550742329787E-02 0.77242802467903E-03 -0.67765746990155E-04
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 2.73E+00 2.8647E-05
|
|
2 6.72E+01 1.5191E-02
|
|
530 0.000129916206743 0.0 68.54 -17.178186756403 -17.178186756403 -17.177521008421 -17.177391092214 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/h2o_51.save
|
|
restart file written in 0.046 sec.
|
|
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.08442 0.00008 (AU)
|
|
ekin : 12.35250 12.58657 (AU)
|
|
epot : -31.07384 -31.72314 (AU)
|
|
total energy : -16.72411 -17.17791 (AU)
|
|
temperature : 33.31911 43.78393 (K )
|
|
enthalpy : -16.72411 -17.17791 (AU)
|
|
econs : -16.72378 -17.17747 (AU)
|
|
pressure : 1.27935 -0.15188 (Gpa)
|
|
volume : 1728.00000 1728.00000 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 0.49s CPU 0.21s WALL ( 1 calls)
|
|
main_loop : 86.51s CPU 47.91s WALL ( 200 calls)
|
|
cpr_total : 86.61s CPU 48.22s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
init_readfil : 0.05s CPU 0.05s WALL ( 1 calls)
|
|
|
|
Called by CPR:
|
|
cpr_md : 86.61s CPU 48.22s WALL ( 200 calls)
|
|
move_electro : 83.52s CPU 47.09s WALL ( 200 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 13.38s CPU 7.94s WALL ( 200 calls)
|
|
vofrho : 60.69s CPU 33.30s WALL ( 200 calls)
|
|
dforce : 8.42s CPU 5.59s WALL ( 400 calls)
|
|
calphi : 0.11s CPU 0.03s WALL ( 200 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 200 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 0.03s CPU 0.01s WALL ( 200 calls)
|
|
rsg : 0.00s CPU 0.00s WALL ( 200 calls)
|
|
rhoset : 0.28s CPU 0.07s WALL ( 200 calls)
|
|
sigset : 0.27s CPU 0.07s WALL ( 200 calls)
|
|
tauset : 0.27s CPU 0.07s WALL ( 200 calls)
|
|
ortho : 0.86s CPU 0.22s WALL ( 200 calls)
|
|
updatc : 0.18s CPU 0.04s WALL ( 200 calls)
|
|
|
|
Small boxes:
|
|
|
|
Low-level routines:
|
|
prefor : 0.05s CPU 0.01s WALL ( 401 calls)
|
|
nlfq : 0.32s CPU 0.08s WALL ( 200 calls)
|
|
nlsm1 : 0.09s CPU 0.02s WALL ( 201 calls)
|
|
nlsm2 : 0.31s CPU 0.08s WALL ( 200 calls)
|
|
fft : 18.54s CPU 14.29s WALL ( 1600 calls)
|
|
ffts : 5.32s CPU 3.61s WALL ( 400 calls)
|
|
fftw : 8.85s CPU 6.79s WALL ( 1200 calls)
|
|
betagx : 0.15s CPU 0.04s WALL ( 1 calls)
|
|
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
nlinit : 0.39s CPU 0.10s WALL ( 1 calls)
|
|
init_dim : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
newnlinit : 0.01s CPU 0.00s WALL ( 1 calls)
|
|
from_restart : 0.04s CPU 0.03s WALL ( 1 calls)
|
|
strucf : 0.36s CPU 0.10s WALL ( 201 calls)
|
|
calbec : 0.09s CPU 0.02s WALL ( 201 calls)
|
|
|
|
|
|
|
|
CP : 1m27.10s CPU 0m48.44s WALL
|
|
|
|
|
|
This run was terminated on: 23:33:38 2Mar2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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