mirror of https://gitlab.com/QEF/q-e.git
401 lines
19 KiB
Plaintext
401 lines
19 KiB
Plaintext
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Program CP v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:31:54
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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-2.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 = 50
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Print out every 10 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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verlet algorithm for electron dynamics
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with friction frice = 0.2000 , 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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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 not allowed to move
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Initial random displacement of ionic coordinates
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specie amplitude
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2 0.200000
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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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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 0.022 sec.
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Randomization of SCALED ionic coordinates
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Species 2 atoms = 2
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Old Positions New Positions
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0.152708 -0.018692 -0.000008 0.145814 -0.026230 0.008111
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-0.018692 0.152708 0.000017 -0.015180 0.151227 -0.004431
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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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101 0.000692473944839 0.0 0.00 -17.161626441532 -17.161626441532 -17.161626441532 -17.160933967587 0.0000 0.0000 0.0000 0.0000
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102 0.002368274273217 0.0 0.00 -17.164764890115 -17.164764890115 -17.164764890115 -17.162396615842 0.0000 0.0000 0.0000 0.0000
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103 0.003810665199791 0.0 0.00 -17.168920422991 -17.168920422991 -17.168920422991 -17.165109757792 0.0000 0.0000 0.0000 0.0000
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104 0.004134590808715 0.0 0.00 -17.172557721598 -17.172557721598 -17.172557721598 -17.168423130789 0.0000 0.0000 0.0000 0.0000
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105 0.003522702959911 0.0 0.00 -17.175035959643 -17.175035959643 -17.175035959643 -17.171513256683 0.0000 0.0000 0.0000 0.0000
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106 0.002500690977760 0.0 0.00 -17.176385793736 -17.176385793736 -17.176385793736 -17.173885102758 0.0000 0.0000 0.0000 0.0000
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107 0.001514276135447 0.0 0.00 -17.176948038809 -17.176948038809 -17.176948038809 -17.175433762673 0.0000 0.0000 0.0000 0.0000
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108 0.000788879964314 0.0 0.00 -17.177094850171 -17.177094850171 -17.177094850171 -17.176305970207 0.0000 0.0000 0.0000 0.0000
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109 0.000359028524672 0.0 0.00 -17.177093321149 -17.177093321149 -17.177093321149 -17.176734292624 0.0000 0.0000 0.0000 0.0000
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110 0.000156127661486 0.0 0.00 -17.177082177335 -17.177082177335 -17.177082177335 -17.176926049674 0.0000 0.0000 0.0000 0.0000
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111 0.000086298874324 0.0 0.00 -17.177105545853 -17.177105545853 -17.177105545853 -17.177019246978 0.0000 0.0000 0.0000 0.0000
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112 0.000074071477838 0.0 0.00 -17.177158424548 -17.177158424548 -17.177158424548 -17.177084353070 0.0000 0.0000 0.0000 0.0000
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113 0.000075161171042 0.0 0.00 -17.177221124142 -17.177221124142 -17.177221124142 -17.177145962971 0.0000 0.0000 0.0000 0.0000
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114 0.000071474464245 0.0 0.00 -17.177277340679 -17.177277340679 -17.177277340679 -17.177205866215 0.0000 0.0000 0.0000 0.0000
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115 0.000060427151979 0.0 0.00 -17.177319303541 -17.177319303541 -17.177319303541 -17.177258876389 0.0000 0.0000 0.0000 0.0000
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116 0.000045621253262 0.0 0.00 -17.177346532547 -17.177346532547 -17.177346532547 -17.177300911294 0.0000 0.0000 0.0000 0.0000
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117 0.000031244723087 0.0 0.00 -17.177362256517 -17.177362256517 -17.177362256517 -17.177331011794 0.0000 0.0000 0.0000 0.0000
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118 0.000019830118149 0.0 0.00 -17.177370690056 -17.177370690056 -17.177370690056 -17.177350859938 0.0000 0.0000 0.0000 0.0000
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119 0.000012064405954 0.0 0.00 -17.177375261719 -17.177375261719 -17.177375261719 -17.177363197313 0.0000 0.0000 0.0000 0.0000
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120 0.000007436928158 0.0 0.00 -17.177378185836 -17.177378185836 -17.177378185836 -17.177370748908 0.0000 0.0000 0.0000 0.0000
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121 0.000004974452890 0.0 0.00 -17.177380606231 -17.177380606231 -17.177380606231 -17.177375631778 0.0000 0.0000 0.0000 0.0000
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122 0.000003743771587 0.0 0.00 -17.177382864854 -17.177382864854 -17.177382864854 -17.177379121083 0.0000 0.0000 0.0000 0.0000
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123 0.000003078073865 0.0 0.00 -17.177384951036 -17.177384951036 -17.177384951036 -17.177381872962 0.0000 0.0000 0.0000 0.0000
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124 0.000002604100587 0.0 0.00 -17.177386776357 -17.177386776357 -17.177386776357 -17.177384172256 0.0000 0.0000 0.0000 0.0000
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125 0.000002169582497 0.0 0.00 -17.177388259180 -17.177388259180 -17.177388259180 -17.177386089597 0.0000 0.0000 0.0000 0.0000
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126 0.000001747950199 0.0 0.00 -17.177389416669 -17.177389416669 -17.177389416669 -17.177387668719 0.0000 0.0000 0.0000 0.0000
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127 0.000001361492145 0.0 0.00 -17.177390278687 -17.177390278687 -17.177390278687 -17.177388917195 0.0000 0.0000 0.0000 0.0000
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128 0.000001035934233 0.0 0.00 -17.177390920782 -17.177390920782 -17.177390920782 -17.177389884848 0.0000 0.0000 0.0000 0.0000
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129 0.000000782397114 0.0 0.00 -17.177391390723 -17.177391390723 -17.177391390723 -17.177390608326 0.0000 0.0000 0.0000 0.0000
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MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
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MAIN: 0.782397D-06 0.1D-05 0.469941D-06 0.1D-03 0.000000D+00 0.1D+11
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MAIN: convergence achieved for system relaxation
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* Physical Quantities at step: 130
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Pressure of Nuclei (GPa) 0.00000 130
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Pressure Total (GPa) 0.26969 130
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total energy = -17.17739176044 Hartree a.u.
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kinetic energy = 12.68386 Hartree a.u.
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electrostatic energy = -18.17160 Hartree a.u.
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esr = 0.16727 Hartree a.u.
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eself = 18.94976 Hartree a.u.
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pseudopotential energy = -9.41189 Hartree a.u.
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n-l pseudopotential energy = 1.94615 Hartree a.u.
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exchange-correlation energy = -4.22392 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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-24.96 -13.03 -8.87 -6.95
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Allocated memory (kb) = 79992
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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] : 0.1167302083
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System Volume [A.U.^3] : 1728.0000000000
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Center of mass square displacement (a.u.): 0.000047
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Total stress (GPa)
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0.78607760 -0.13971245 0.05311149
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-0.13971245 0.10488264 -0.01446227
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0.05311149 -0.01446227 -0.08188318
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ATOMIC_POSITIONS
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O 0.99000000000000E-02 0.99000000000000E-02 0.00000000000000E+00
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H 0.17497638212948E+01 -0.31476531984174E+00 0.97326700745772E-01
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H -0.18216408038934E+00 0.18147184097195E+01 -0.53170260144953E-01
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ATOMIC_VELOCITIES
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O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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H 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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H 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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Forces acting on atoms (au):
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O -0.31924940385625E-01 -0.26435985488137E-02 -0.15493702291645E-02
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H 0.31597558522652E-01 -0.39343098783513E-02 0.16844443395307E-02
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H 0.10998934482358E-02 0.71011441233224E-02 -0.59584494293458E-04
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Partial temperatures (for each ionic specie)
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Species Temp (K) Mean Square Displacement (a.u.)
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1 0.00E+00 4.7243E-05
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2 0.00E+00 1.3927E-02
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130 0.000000596452191 0.0 0.00 -17.177391760438 -17.177391760438 -17.177391760438 -17.177391163986 0.0000 0.0000 0.0000 0.0000
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MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
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MAIN: 0.596452D-06 0.1D-05 0.369715D-06 0.1D-03 0.000000D+00 0.1D+11
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MAIN: convergence achieved for system relaxation
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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 0.055 sec.
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Averaged Physical Quantities
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accumulated this run
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ekinc : 0.34390 0.00068 (AU)
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ekin : 11.61642 12.67083 (AU)
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epot : -29.06186 -31.79768 (AU)
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total energy : -15.32778 -17.17581 (AU)
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temperature : 0.00000 0.00000 (K )
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enthalpy : -15.32778 -17.17581 (AU)
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econs : -15.32778 -17.17581 (AU)
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pressure : 5.61068 0.24979 (Gpa)
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volume : 1728.00000 1728.00000 (AU)
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Called by MAIN_LOOP:
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initialize : 0.47s CPU 0.20s WALL ( 1 calls)
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main_loop : 12.77s CPU 7.21s WALL ( 30 calls)
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cpr_total : 12.79s CPU 7.30s WALL ( 1 calls)
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Called by INIT_RUN:
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init_readfil : 0.05s CPU 0.05s WALL ( 1 calls)
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Called by CPR:
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cpr_md : 12.79s CPU 7.30s WALL ( 30 calls)
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move_electro : 12.44s CPU 7.08s WALL ( 30 calls)
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Called by move_electrons:
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rhoofr : 1.91s CPU 1.20s WALL ( 30 calls)
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vofrho : 9.12s CPU 5.00s WALL ( 30 calls)
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dforce : 1.26s CPU 0.85s WALL ( 60 calls)
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calphi : 0.02s CPU 0.00s WALL ( 30 calls)
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nlfl : 0.00s CPU 0.00s WALL ( 30 calls)
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Called by ortho:
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ortho_iter : 0.00s CPU 0.00s WALL ( 30 calls)
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rsg : 0.00s CPU 0.00s WALL ( 30 calls)
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rhoset : 0.04s CPU 0.01s WALL ( 30 calls)
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sigset : 0.04s CPU 0.01s WALL ( 30 calls)
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tauset : 0.04s CPU 0.01s WALL ( 30 calls)
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ortho : 0.13s CPU 0.03s WALL ( 30 calls)
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updatc : 0.03s CPU 0.01s WALL ( 30 calls)
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Small boxes:
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Low-level routines:
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prefor : 0.01s CPU 0.00s WALL ( 31 calls)
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nlfq : 0.05s CPU 0.01s WALL ( 30 calls)
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nlsm1 : 0.01s CPU 0.00s WALL ( 31 calls)
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nlsm2 : 0.05s CPU 0.01s WALL ( 30 calls)
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fft : 2.78s CPU 2.14s WALL ( 240 calls)
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ffts : 0.80s CPU 0.54s WALL ( 60 calls)
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fftw : 1.32s CPU 1.02s WALL ( 180 calls)
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betagx : 0.15s CPU 0.04s WALL ( 1 calls)
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qradx : 0.00s CPU 0.00s WALL ( 1 calls)
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nlinit : 0.38s CPU 0.10s WALL ( 1 calls)
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init_dim : 0.04s CPU 0.04s WALL ( 1 calls)
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newnlinit : 0.01s CPU 0.00s WALL ( 1 calls)
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from_restart : 0.03s CPU 0.03s WALL ( 1 calls)
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strucf : 0.00s CPU 0.00s WALL ( 1 calls)
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calbec : 0.01s CPU 0.00s WALL ( 31 calls)
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CP : 13.27s CPU 7.52s WALL
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This run was terminated on: 23:32: 2 2Mar2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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