mirror of https://gitlab.com/QEF/q-e.git
353 lines
13 KiB
Plaintext
353 lines
13 KiB
Plaintext
=------------------------------------------------------------------------------=
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CP: variable-cell Car-Parrinello molecular dynamics
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using norm-conserving and ultrasoft Vanderbilt pseudopotentials
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Version: 4.1CVS - Wed Mar 11 17:41:02 CET 2009
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Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car,
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Paolo Giannozzi, Nicola Marzari, Carlo Cavazzoni, Guido Chiarotti,
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Sandro Scandolo, Paolo Focher, Gerardo Ballabio, and others
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=------------------------------------------------------------------------------=
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This run was started on: 11:22:23 17Mar2009
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Serial Build
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Job Title: MD Simulation
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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/espresso/espresso/pseudo/O.blyp-mt.UPF
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file type is 20: UPF
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Reading pseudopotential for specie # 2 from file :
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/home/giannozz/espresso/espresso/pseudo/H.blyp-vbc.UPF
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file type is 20: UPF
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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 = 1000
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Print out every 1 MD Steps
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Reads from unit = 50
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Writes to unit = 51
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MD Simulation time step = 1.00
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Electronic fictitious mass (emass) = 400.00
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emass cut-off = 3.00
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Simulation Cell Parameters (from input)
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external pressure = 0.00 [GPa]
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wmass (calculated) = 1385.23 [AU]
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ibrav = 1
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alat = 16.00000000
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a1 = 16.00000000 0.00000000 0.00000000
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a2 = 0.00000000 16.00000000 0.00000000
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a3 = 0.00000000 0.00000000 16.00000000
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b1 = 0.06250000 0.00000000 0.00000000
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b2 = 0.00000000 0.06250000 0.00000000
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b3 = 0.00000000 0.00000000 0.06250000
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omega = 4096.00000000
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========================================
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| CONJUGATE GRADIENT |
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========================================
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| iterations = 250 |
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| conv_thr = 0.00000001000 a.u. |
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| passop = 0.30000 a.u. |
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| niter_cg_restart = 20 |
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========================================
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Energy Cut-offs
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---------------
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Ecutwfc = 70.0 Ry, Ecutrho = 280.0 Ry, Ecuts = 280.0 Ry
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Gcutwfc = 21.3 , Gcutrho = 42.6 Gcuts = 42.6
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NOTA BENE: refg, mmx = 0.050000 11200
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Orthog. with Gram-Schmidt
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verlet algorithm for electron dynamics
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with friction frice = 0.1000 , grease = 1.0000
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Electron dynamics : the temperature is not controlled
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Electronic states
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-----------------
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Number of Electron = 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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Using Local Density Approximation with
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Exchange functional: SLATER
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Correlation functional: LEE, YANG, AND PARR
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Using Generalized Gradient Corrections with
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Exchange functional: BECKE
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Correlation functional: PERDEW AND WANG
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Exchange-correlation = SLA LYP B88 BLYP (1313)
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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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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 = 14583.11 (a.u.), 8.00 (amu) rcmax = 0.50 (a.u.)
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5.093750 5.093750 5.093750
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Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.50 (a.u.)
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3.648509 5.093750 3.967985
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6.538991 5.093750 3.967985
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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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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: iprsta = 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 16.0000 0.0000 0.0000 1.0000 0.0000 0.0000
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2 0.0000 16.0000 0.0000 0.0000 1.0000 0.0000
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3 0.0000 0.0000 16.0000 0.0000 0.0000 1.0000
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Stick Mesh
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----------
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nst = 2857, nstw = 717, nsts = 2857
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PEs n.st n.stw n.sts n.g n.gw n.gs
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1 5713 1433 5713 324157 40483 324157
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0 5713 1433 5713 324157 40483 324157
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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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90 90 90 90 90 90 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 90 90 90
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Local number of cell to store the grid ( nnrx ) = 729000
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Number of x-y planes for each processors:
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nr3l = 90
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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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90 90 90 90 90 90 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 90 90 90
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Local number of cell to store the grid ( nnrx ) = 729000
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Number of x-y planes for each processors:
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nr3sl = 90
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Reciprocal Space Mesh
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---------------------
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Large Mesh
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PE Global(ngmt) Local(ngm) MaxLocal(ngmx)
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1 162079 162079 162079
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Smooth Mesh
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PE Global(ngst) Local(ngs) MaxLocal(ngsx)
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1 162079 162079 162079
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Wave function Mesh
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PE Global(ngwt) Local(ngw) MaxLocal(ngwx)
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1 20242 20242 20242
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System geometry initialization
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------------------------------
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Scaled positions from standard input
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O 0.318359E+00 0.318359E+00 0.318359E+00
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H 0.228032E+00 0.318359E+00 0.247999E+00
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H 0.408687E+00 0.318359E+00 0.247999E+00
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ibrav = 1 cell parameters
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16.00000 0.00000 0.00000
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0.00000 16.00000 0.00000
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0.00000 0.00000 16.00000
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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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IBRAV SELECTED: 1
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WANNIER SETUP : check G vectors and weights
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inw = 1: 1 0 0 1.000000
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inw = 2: 0 1 0 1.000000
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inw = 3: 0 0 1 1.000000
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Translations to be done 3
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ibrav selected: 1
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Translation 1 for 20242 G vectors
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Translation 2 for 20242 G vectors
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Translation 3 for 20242 G vectors
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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/giannozz/tmp//h2o_mol_50.save
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restart file read in 0.023 sec.
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nprint_nfi= -2
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nprint_nfi= 3
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formf: eself= 30.31961
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formf: vps(g=0)= -0.0008731 rhops(g=0)= -0.0014648
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formf: sum_g vps(g)= -1.7560905 sum_g rhops(g)= -4.3108228
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formf: vps(g=0)= -0.0002027 rhops(g=0)= -0.0002441
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formf: sum_g vps(g)= -2.0909708 sum_g rhops(g)= -0.7184705
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Delta V(G=0): 0.001534Ry, 0.041742eV
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PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
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cg_sub: missed minimum, case 3, iteration 1
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cg_sub: missed minimum, case 2, iteration 5
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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nfi tempp E -T.S-mu.nbsp +K_p #Iter
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Step 4 0 -17.17481 -17.17481 -17.17481 6
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1.00000000000000 0.000000000000000E+000 0.000000000000000E+000
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0.000000000000000E+000
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0.000000000000000E+000 1.00000000000000 0.000000000000000E+000
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0.000000000000000E+000
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0.000000000000000E+000 0.000000000000000E+000 1.00000000000000
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0.000000000000000E+000
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0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
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1.00000000000000
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Initial spread : 0.123934984832669
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Tournus numero : 1
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1 7.976273044040344E-002
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Tournus numero : 2
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2 7.460151488884242E-002
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Tournus numero : 3
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3 7.391425025211217E-002
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Tournus numero : 4
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4 7.376183634401831E-002
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Tournus numero : 5
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5 7.373517685661003E-002
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Tournus numero : 6
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6 7.373085280779126E-002
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Tournus numero : 7
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7 7.373021316495980E-002
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Tournus numero : 8
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8 7.373012054807992E-002
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Tournus numero : 9
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9 7.373010726983334E-002
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Tournus numero : 10
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10 7.373010536629893E-002
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Tournus numero : 11
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11 7.373010509313195E-002
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Tournus numero : 12
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12 7.373010505388439E-002
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Tournus numero : 13
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13 7.373010504824155E-002
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Tournus numero : 14
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14 7.373010504742997E-002
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Tournus numero : 15
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15 7.373010504731324E-002
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Tournus numero : 16
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16 7.373010504729642E-002
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Tournus numero : 17
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17 7.373010504729402E-002
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Arret : 17 7.373010504729402E-002
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1.00000000000000 0.000000000000000E+000 0.000000000000000E+000
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0.000000000000000E+000
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0.000000000000000E+000 1.00000000000000 0.000000000000000E+000
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0.000000000000000E+000
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0.000000000000000E+000 0.000000000000000E+000 1.00000000000000
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0.000000000000000E+000
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0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
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1.00000000000000
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Initial spread : 0.123935088953706
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Tournus numero : 1
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1 7.976285415533411E-002
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Tournus numero : 2
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2 7.460152989771232E-002
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Tournus numero : 3
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3 7.391425385505250E-002
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Tournus numero : 4
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4 7.376183636946218E-002
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Tournus numero : 5
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5 7.373517603603531E-002
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Tournus numero : 6
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6 7.373085178352386E-002
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Tournus numero : 7
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7 7.373021209789221E-002
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Tournus numero : 8
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8 7.373011947276124E-002
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Tournus numero : 9
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9 7.373010619302313E-002
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Tournus numero : 10
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10 7.373010428923031E-002
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Tournus numero : 11
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11 7.373010401601987E-002
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Tournus numero : 12
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12 7.373010397676515E-002
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Tournus numero : 13
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13 7.373010397112116E-002
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Tournus numero : 14
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14 7.373010397030938E-002
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Tournus numero : 15
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15 7.373010397019258E-002
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Tournus numero : 16
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16 7.373010397017578E-002
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Tournus numero : 17
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17 7.373010397017335E-002
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Arret : 17 7.373010397017335E-002
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writing restart file: /home/giannozz/tmp//h2o_mol_51.save
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restart file written in 0.098 sec.
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CP : 11.31s CPU time, 11.63s wall time
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This run was terminated on: 11:22:35 17Mar2009
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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Wannier functions centers:
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4.32980992237975 5.09375384407030 4.46145702628894
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5.09376804313364 5.60291753775800 5.35351891613608
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5.09373744359639 4.58456794425987 5.35354172609476
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5.85768369794555 5.09373238952404 4.46145457705008
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Spread of the 1 -th wannier function is 1.29482146061484
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Spread of the 2 -th wannier function is 1.37631742505141
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Spread of the 3 -th wannier function is 1.37633126163902
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Spread of the 4 -th wannier function is 1.29482392602192
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