mirror of https://gitlab.com/QEF/q-e.git
400 lines
16 KiB
Plaintext
400 lines
16 KiB
Plaintext
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Program CP v.7.1 starts on 21Sep2022 at 15:34:41
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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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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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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 10 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 10
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55005 MiB available memory on the printing compute node when the environment starts
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Waiting for input...
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Reading input from standard input
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Job Title: SiH4
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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/pizza/codes/QEdev/q-e/pseudo/Si.pbe-hgh.UPF
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file type is xml
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Reading pseudopotential for specie # 2 from file :
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/home/pizza/codes/QEdev/q-e/pseudo/H.pbe-hgh.UPF
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file type is xml
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Main Simulation Parameters (from input)
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---------------------------------------
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Restart Mode = -1 from_scratch
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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 = 50
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Writes to unit = 50
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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 = 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) = 4444.65 [AU]
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initial cell from CELL_PARAMETERS card
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1.00000000 0.00000000 0.00000000
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0.00000000 1.00000000 0.00000000
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0.00000000 0.00000000 1.00000000
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ibrav = 0
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alat = 15.00000000
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a1 = 15.00000000 0.00000000 0.00000000
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a2 = 0.00000000 15.00000000 0.00000000
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a3 = 0.00000000 0.00000000 15.00000000
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b1 = 0.06666667 0.00000000 0.00000000
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b2 = 0.00000000 0.06666667 0.00000000
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b3 = 0.00000000 0.00000000 0.06666667
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omega = 3375.00000000
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========================================
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| CONJUGATE GRADIENT |
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========================================
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| iterations = 100 |
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| conv_thr = 0.00000100000 a.u. |
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| passop = 0.30000 a.u. |
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| niter_cg_restart = 20 |
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| band precoditioning (pre_state) = F |
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========================================
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Energy Cut-offs
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---------------
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Ecutwfc = 20.0 Ry, Ecutrho = 80.0 Ry, Ecuts = 80.0 Ry
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Gcutwfc = 10.7 , Gcutrho = 21.4 Gcuts = 21.4
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NOTA BENE: refg, mmx = 0.050000 1920
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Orthog. with Gram-Schmidt
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Electron dynamics with conjugate gradient
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Electron dynamics : the temperature is not controlled
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initial random displacement of el. coordinates with amplitude= 0.020000
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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-PW-PBX-PBC
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( 1 4 3 4 0 0 0)
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Ions Simulation Parameters
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--------------------------
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Ions are not allowed to move
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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 = 51197.65 (a.u.), 28.09 (amu) rcmax = 0.50 (a.u.)
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9.448631 9.448631 9.448631
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Species 2 atoms = 4 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.50 (a.u.)
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11.193737 11.193737 11.073795
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9.448631 9.448631 6.609445
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7.064887 10.088582 11.073795
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10.088582 7.064887 11.073795
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Ionic position read from input 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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Constant VOLUME Molecular dynamics
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cell parameters are not allowed to move
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Verbosity: iverbosity = 0
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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 15.0000 0.0000 0.0000 1.0000 0.0000 0.0000
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2 0.0000 15.0000 0.0000 0.0000 1.0000 0.0000
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3 0.0000 0.0000 15.0000 0.0000 0.0000 1.0000
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 142 142 34 4062 4062 500
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Max 144 144 36 4068 4068 508
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Sum 1433 1433 357 40651 40651 5041
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Using Slab Decomposition
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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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45 45 45 45 45 5 1 1 10
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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 ) = 10125
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Number of x-y planes for each processors:
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| 45, 5 | 45, 5 | 45, 5 | 45, 5 | 45, 5
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| 45, 4 | 45, 4 | 45, 4 | 45, 4 | 45, 4
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Using Slab Decomposition
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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 5 1 1 10
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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 ) = 10125
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Number of x-y planes for each processors:
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| 45, 5 | 45, 5 | 45, 5 | 45, 5 | 45, 5
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| 45, 4 | 45, 4 | 45, 4 | 45, 4 | 45, 4
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Using Slab Decomposition
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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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20326 2031 2034 2032.60
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Smooth Mesh
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Global(ngms_g) MinLocal MaxLocal Average
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20326 2031 2034 2032.60
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Wave function Mesh
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Global(ngw_g) MinLocal MaxLocal Average
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2521 250 254 252.10
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System geometry initialization
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------------------------------
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ibrav = 0 cell parameters read from input file
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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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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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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dion
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2.2379 -0.6766 0.0000
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-0.6766 0.8734 0.0000
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0.0000 0.0000 0.6078
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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= 0.17545963
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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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Wave Initialization: random initial wave-functions
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Occupation number from init
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nbnd = 4
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2.00 2.00 2.00 2.00
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formf: eself= 15.95769
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formf: vps(g=0)= -0.0019464 rhops(g=0)= -0.0011723
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formf: vps(g=0)= -0.0019121 rhops(g=0)= -0.0011595
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formf: vps(g=0)= -0.0019121 rhops(g=0)= -0.0011595
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formf: vps(g=0)= -0.0018129 rhops(g=0)= -0.0011219
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formf: vps(g=0)= -0.0018129 rhops(g=0)= -0.0011219
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formf: sum_g vps(g)= -2.2511106 sum_g rhops(g)= -2.8201093
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formf: vps(g=0)= -0.0002319 rhops(g=0)= -0.0002931
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formf: vps(g=0)= -0.0002307 rhops(g=0)= -0.0002899
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formf: vps(g=0)= -0.0002307 rhops(g=0)= -0.0002899
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formf: vps(g=0)= -0.0002271 rhops(g=0)= -0.0002805
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formf: vps(g=0)= -0.0002271 rhops(g=0)= -0.0002805
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formf: sum_g vps(g)= -1.7180553 sum_g rhops(g)= -0.7050273
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Delta V(G=0): 0.001862Ry, 0.050659eV
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PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
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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 1 0 -6.181263 -6.181263 -6.181263 35
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cg_sub: missed minimum, case 1, iteration 1
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cg_sub: missed minimum, case 2, iteration 3
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cg_sub: missed minimum, case 3, iteration 4
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cg_sub: missed minimum, case 3, iteration 5
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Step 2 0 -6.181263 -6.181263 -6.181263 6
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MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
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MAIN: 0.000000D+00 0.1D-05 0.131677D-08 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: 3
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cg_sub: missed minimum, case 1, iteration 1
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NOTE: eigenvalues are not computed without ortho
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total energy = -6.18126279002 Hartree a.u.
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kinetic energy = 3.49694 Hartree a.u.
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electrostatic energy = -7.27750 Hartree a.u.
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esr = 0.00000 Hartree a.u.
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eself = 15.95769 Hartree a.u.
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pseudopotential energy = -0.68526 Hartree a.u.
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n-l pseudopotential energy = 0.77445 Hartree a.u.
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exchange-correlation energy = -2.48989 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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0.00 0.00 0.00 0.00
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CELL_PARAMETERS
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15.00000000 0.00000000 0.00000000
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0.00000000 15.00000000 0.00000000
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0.00000000 0.00000000 15.00000000
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System Density [g/cm^3] : 0.1065359777
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System Volume [A.U.^3] : 3375.0000000000
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Center of mass square displacement (a.u.): 0.000000
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ATOMIC_POSITIONS
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Si 0.94486306644282E+01 0.94486306644282E+01 0.94486306644282E+01
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H 0.11193736563321E+02 0.11193736698874E+02 0.11073795138710E+02
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H 0.94486306644282E+01 0.94486306644282E+01 0.66094450422239E+01
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H 0.70648871385200E+01 0.10088581790695E+02 0.11073795138710E+02
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H 0.10088581849053E+02 0.70648872790557E+01 0.11073795138710E+02
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ATOMIC_VELOCITIES
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Si 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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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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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 0.0000E+00
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2 0.00E+00 0.0000E+00
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Step 3 0 -6.181263 -6.181263 -6.181263 6
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MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
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MAIN: 0.000000D+00 0.1D-05 0.450798D-09 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 (with schema): /home/pizza/codes/QEdev/q-e/tempdir/SiH4_50.save/
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restart : 0.01s CPU 0.01s WALL ( 1 calls)
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Averaged Physical Quantities
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accumulated this run
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ekinc : 0.00000 0.00000 (AU)
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ekin : 3.49694 3.49694 (AU)
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epot : -10.45266 -10.45266 (AU)
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total energy : -6.18126 -6.18126 (AU)
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temperature : 0.00000 0.00000 (K )
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enthalpy : 0.00000 0.00000 (AU)
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econs : -6.18126 -6.18126 (AU)
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pressure : 0.00000 0.00000 (Gpa)
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volume : 3375.00000 3375.00000 (AU)
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Called by MAIN_LOOP:
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initialize : 0.25s CPU 0.25s WALL ( 1 calls)
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main_loop : 0.76s CPU 0.79s WALL ( 3 calls)
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cpr_total : 0.77s CPU 0.79s WALL ( 1 calls)
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Called by INIT_RUN:
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Called by CPR:
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cpr_md : 0.77s CPU 0.79s WALL ( 3 calls)
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move_electro : 0.76s CPU 0.79s WALL ( 3 calls)
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Called by move_electrons:
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rhoofr : 0.18s CPU 0.18s WALL ( 100 calls)
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vofrho : 0.53s CPU 0.55s WALL ( 100 calls)
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dforce : 0.03s CPU 0.03s WALL ( 94 calls)
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calphi : 0.00s CPU 0.00s WALL ( 47 calls)
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nlfl : 0.00s CPU 0.00s WALL ( 3 calls)
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gram : 0.01s CPU 0.01s WALL ( 100 calls)
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Small boxes:
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Low-level routines:
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prefor : 0.00s CPU 0.00s WALL ( 51 calls)
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nlsm1 : 0.01s CPU 0.01s WALL ( 336 calls)
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fft : 0.22s CPU 0.22s WALL ( 801 calls)
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ffts : 0.05s CPU 0.06s WALL ( 200 calls)
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fftw : 0.14s CPU 0.14s WALL ( 388 calls)
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betagx : 0.17s CPU 0.17s WALL ( 1 calls)
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qradx : 0.00s CPU 0.00s WALL ( 1 calls)
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gram : 0.01s CPU 0.01s WALL ( 100 calls)
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nlinit : 0.23s CPU 0.23s WALL ( 1 calls)
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init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
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newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
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from_scratch : 0.01s CPU 0.01s WALL ( 1 calls)
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strucf : 0.00s CPU 0.00s WALL ( 1 calls)
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calbec : 0.01s CPU 0.01s WALL ( 336 calls)
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exch_corr : 0.42s CPU 0.44s WALL ( 100 calls)
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runcg_uspp : 0.76s CPU 0.79s WALL ( 3 calls)
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calcmt : 0.00s CPU 0.00s WALL ( 3 calls)
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pc2 : 0.00s CPU 0.00s WALL ( 132 calls)
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pcdaga2 : 0.00s CPU 0.00s WALL ( 44 calls)
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xminus1 : 0.00s CPU 0.00s WALL ( 88 calls)
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emass_p_tpa : 0.00s CPU 0.00s WALL ( 3 calls)
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CP : 1.07s CPU 1.10s WALL
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This run was terminated on: 15:34:42 21Sep2022
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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