mirror of https://gitlab.com/QEF/q-e.git
471 lines
18 KiB
Plaintext
471 lines
18 KiB
Plaintext
RUNNING , /scratch/rbertoss/q-e/test-suite/..//bin/cp.x -input cluster4.in
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Program CP v.7.2 starts on 9Jun2023 at 10:28:17
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Git branch: remove-duplicated-makov_payne
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Last git commit: ddfd363429aefcc35449809c125ba5f368307fd5-dirty
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Last git commit date: Thu Jun 8 16:56:04 2023 +0200
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Last git commit subject: removed duplicated code of the makov payne correct
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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 1 processors
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MPI processes distributed on 1 nodes
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21712 MiB available memory on the printing compute node when the environment starts
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Reading input from cluster4.in
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Warning: card K_POINTS GAMMA ignored
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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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/scratch/rbertoss/q-e/test-suite/..//pseudo/N.pbe-n-rrkjus_psl.1.0.0.UPF
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file format is UPF v.2
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Reading pseudopotential for specie # 2 from file :
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/scratch/rbertoss/q-e/test-suite/..//pseudo/H.pbe-rrkjus.UPF
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file format is UPF v.2
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file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized
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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 = 1
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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) = 692.61 [AU]
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ibrav = 1
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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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========================================
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| CONJUGATE GRADIENT |
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========================================
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| iterations = 100 |
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| conv_thr = 0.00000010000 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 = 30.0 Ry, Ecutrho = 120.0 Ry, Ecuts = 120.0 Ry
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Gcutwfc = 10.5 , Gcutrho = 20.9 Gcuts = 20.9
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NOTA BENE: refg, mmx = 0.050000 2880
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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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WARNING: system charge = 1.000000
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Exchange and correlations functionals
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-------------------------------------
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Exchange-correlation= SLA PW PBE PBE
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( 1 4 3 4 0 0 0)
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Ions Simulation Parameters
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--------------------------
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Ions are allowed to move
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Ions dynamics with newton equations
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the temperature is computed for 12 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 = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.50 (a.u.)
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0.000000 0.000000 0.000000
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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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1.000000 1.000000 1.000000
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-1.000000 -1.000000 1.000000
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-1.000000 1.000000 -1.000000
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1.000000 -1.000000 -1.000000
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Ionic position read from input 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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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 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 1369 1369 349 38401 38401 4801
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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 45 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45
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Local number of cell to store the grid ( nrxx ) = 91125
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Number of x-y planes for each processors:
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| 45, 45 |
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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 45 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45
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Local number of cell to store the grid ( nrxx ) = 91125
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Number of x-y planes for each processors:
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| 45, 45 |
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Using Slab Decomposition
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Small Box Real Mesh
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-------------------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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15 15 15 15 15 15 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 15 15 15
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Local number of cell to store the grid ( nrxx ) = 3375
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unit vectors of box grid cell
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in real space: in reciprocal space:
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4.0000 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 4.0000 0.0000 0.0000 1.0000 0.0000
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0.0000 0.0000 4.0000 0.0000 0.0000 1.0000
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Reciprocal Space Mesh
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---------------------
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Large Mesh
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Global(ngm_g) MinLocal MaxLocal Average
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19201 19201 19201 19201.00
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Smooth Mesh
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Global(ngms_g) MinLocal MaxLocal Average
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19201 19201 19201 19201.00
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Wave function Mesh
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Global(ngw_g) MinLocal MaxLocal Average
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2401 2401 2401 2401.00
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Small box Mesh
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ngb = 683 not distributed to processors
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System geometry initialization
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------------------------------
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ibrav = 1 cell parameters read from input file
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unit vectors of box grid cell
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in real space: in reciprocal space:
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4.0000 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 4.0000 0.0000 0.0000 1.0000 0.0000
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0.0000 0.0000 4.0000 0.0000 0.0000 1.0000
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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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is, nh(is), ngb, kkbeta, lmaxq = 1 8 683 751 3
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qqq
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-0.1414 -0.1241 0.0000 0.0000
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-0.1241 -0.1103 0.0000 0.0000
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0.0000 0.0000 0.0803 0.0610
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0.0000 0.0000 0.0610 0.0463
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is, nh(is), ngb, kkbeta, lmaxq = 2 2 683 629 3
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qqq
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0.0186 0.0152
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0.0152 0.0125
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Common initialization
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Specie: 1
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1 indv= 1 ang. mom= 0
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2 indv= 2 ang. mom= 0
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3 indv= 3 ang. mom= 1
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4 indv= 3 ang. mom= 1
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5 indv= 3 ang. mom= 1
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6 indv= 4 ang. mom= 1
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7 indv= 4 ang. mom= 1
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8 indv= 4 ang. mom= 1
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dion
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0.2239 0.1501 0.0000 0.0000
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0.1501 0.0981 0.0000 0.0000
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0.0000 0.0000 0.0713 0.0689
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0.0000 0.0000 0.0689 0.0635
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Specie: 2
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1 indv= 1 ang. mom= 0
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2 indv= 2 ang. mom= 0
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dion
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-0.0211 -0.0150
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-0.0150 -0.0104
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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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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= 23.13865
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formf: vps(g=0)= 0.0003145 rhops(g=0)= -0.0028935
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formf: vps(g=0)= 0.0003136 rhops(g=0)= -0.0028444
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formf: vps(g=0)= 0.0003136 rhops(g=0)= -0.0028444
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formf: vps(g=0)= 0.0003136 rhops(g=0)= -0.0028444
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formf: vps(g=0)= 0.0003124 rhops(g=0)= -0.0027960
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formf: sum_g vps(g)= 0.9083784 sum_g rhops(g)= -3.5867008
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formf: vps(g=0)= -0.0002801 rhops(g=0)= -0.0005787
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formf: vps(g=0)= -0.0002755 rhops(g=0)= -0.0005689
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formf: vps(g=0)= -0.0002755 rhops(g=0)= -0.0005689
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formf: vps(g=0)= -0.0002755 rhops(g=0)= -0.0005689
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formf: vps(g=0)= -0.0002716 rhops(g=0)= -0.0005592
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formf: sum_g vps(g)= -0.0888787 sum_g rhops(g)= -0.7173402
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Delta V(G=0): 0.004091Ry, 0.111309eV
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* Physical Quantities at step: 1
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PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
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cg_sub: missed minimum, case 3, iteration 11
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NOTE: eigenvalues are not computed without ortho
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total energy = -12.41196890126 Hartree a.u.
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kinetic energy = 8.38456 Hartree a.u.
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electrostatic energy = -16.75066 Hartree a.u.
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esr = 0.00614 Hartree a.u.
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eself = 23.13865 Hartree a.u.
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pseudopotential energy = -0.13319 Hartree a.u.
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n-l pseudopotential energy = 0.32770 Hartree a.u.
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exchange-correlation energy = -4.24037 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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Allocated memory (kb) = 24008
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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] : 0.0324250579
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System Volume [A.U.^3] : 1728.0000000000
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Center of mass square displacement (a.u.): 0.000000
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ATOMIC_POSITIONS
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N 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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H 0.10000000000000E+01 0.10000000000000E+01 0.10000000000000E+01
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H -0.10000000000000E+01 -0.10000000000000E+01 0.10000000000000E+01
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H -0.10000000000000E+01 0.10000000000000E+01 -0.10000000000000E+01
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H 0.10000000000000E+01 -0.10000000000000E+01 -0.10000000000000E+01
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ATOMIC_VELOCITIES
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N 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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H 0.21162508707512E-04 0.21162514489387E-04 0.21162497551352E-04
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H -0.21162461681046E-04 -0.21162494658084E-04 0.21162445593248E-04
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H -0.21162496990967E-04 0.21162491373211E-04 -0.21162487673587E-04
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H 0.21162503184430E-04 -0.21162494762084E-04 -0.21162499427935E-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 3.86E-14 0.0000E+00
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2 2.58E-01 0.0000E+00
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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 -12.411969 -12.411969 -12.411964 26
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charge density inside the Wigner-Seitz cell: 8.00000000
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reference position (x0): 0.00000000 0.00000000 0.00000000 bohr
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Dipole moments (with respect to x0):
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Elect -0.0000 -0.0000 0.0000 au (Ha), -0.0000 -0.0000 0.0000 Debye
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Ionic 0.0000 0.0000 0.0000 au (Ha), 0.0000 0.0000 0.0000 Debye
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Total -0.0000 -0.0000 0.0000 au (Ha), -0.0000 -0.0000 0.0000 Debye
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Electrons quadrupole moment -21.99355503 a.u. (Ha)
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Ions quadrupole moment 12.00000000 a.u. (Ha)
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Total quadrupole moment -9.99355503 a.u. (Ha)
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********* MAKOV-PAYNE CORRECTION *********
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Makov-Payne correction with Madelung constant = 2.8373
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Makov-Payne correction 0.11822083 Ha = 3.217 eV (1st order, 1/a0)
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0.01211253 Ha = 0.330 eV (2nd order, 1/a0^3)
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0.13033336 Ha = 3.547 eV (total)
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! Total+Makov-Payne energy = -12.28163554 Ha
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PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
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writing restart file (with schema): ./cp_50.save/
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restart : 0.00s 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 : 8.38456 8.38456 (AU)
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epot : -21.12423 -21.12423 (AU)
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total energy : -12.41197 -12.41197 (AU)
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temperature : 0.25779 0.25779 (K )
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enthalpy : 0.00000 0.00000 (AU)
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econs : -12.41196 -12.41196 (AU)
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pressure : 0.00000 0.00000 (Gpa)
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volume : 1728.00000 1728.00000 (AU)
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Called by MAIN_LOOP:
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initialize : 1.57s CPU 1.57s WALL ( 1 calls)
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main_loop : 4.51s CPU 4.70s WALL ( 1 calls)
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cpr_total : 4.52s CPU 4.71s WALL ( 1 calls)
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Called by INIT_RUN:
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Called by CPR:
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cpr_md : 4.52s CPU 4.71s WALL ( 1 calls)
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move_electro : 4.50s CPU 4.69s WALL ( 2 calls)
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Called by move_electrons:
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rhoofr : 0.62s CPU 0.63s WALL ( 66 calls)
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vofrho : 3.31s CPU 3.48s WALL ( 66 calls)
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dforce : 0.12s CPU 0.12s WALL ( 64 calls)
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calphi : 0.01s CPU 0.01s WALL ( 32 calls)
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newd : 0.25s CPU 0.25s WALL ( 32 calls)
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nlfl : 0.00s CPU 0.00s WALL ( 2 calls)
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gram : 0.04s CPU 0.04s WALL ( 66 calls)
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Small boxes:
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rhov : 0.14s CPU 0.14s WALL ( 66 calls)
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fftb : 0.19s CPU 0.19s WALL ( 2614 calls)
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set_cc : 0.02s CPU 0.02s WALL ( 67 calls)
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forcecc : 0.02s CPU 0.02s WALL ( 66 calls)
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Low-level routines:
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prefor : 0.01s CPU 0.01s WALL ( 36 calls)
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nlfq : 0.00s CPU 0.00s WALL ( 2 calls)
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nlsm1 : 0.06s CPU 0.07s WALL ( 222 calls)
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nlsm2 : 0.00s CPU 0.00s WALL ( 2 calls)
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fft : 0.62s CPU 0.62s WALL ( 661 calls)
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ffts : 0.18s CPU 0.18s WALL ( 132 calls)
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fftw : 0.21s CPU 0.22s WALL ( 260 calls)
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betagx : 0.54s CPU 0.54s WALL ( 1 calls)
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qradx : 0.78s CPU 0.78s WALL ( 1 calls)
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gram : 0.04s CPU 0.04s WALL ( 66 calls)
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nlinit : 1.55s CPU 1.56s WALL ( 1 calls)
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init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
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newnlinit : 0.01s CPU 0.01s 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 ( 3 calls)
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calbec : 0.07s CPU 0.07s WALL ( 222 calls)
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exch_corr : 2.64s CPU 2.81s WALL ( 66 calls)
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runcg_uspp : 4.50s CPU 4.69s WALL ( 2 calls)
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calcmt : 0.00s CPU 0.00s WALL ( 2 calls)
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pc2 : 0.01s CPU 0.01s WALL ( 90 calls)
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pcdaga2 : 0.01s CPU 0.01s WALL ( 30 calls)
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set_x_minus1 : 0.01s CPU 0.01s WALL ( 4 calls)
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xminus1 : 0.03s CPU 0.03s WALL ( 60 calls)
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emass_p_tpa : 0.00s CPU 0.00s WALL ( 2 calls)
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CP : 6.15s CPU 6.34s WALL
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This run was terminated on: 10:28:23 9Jun2023
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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