mirror of https://gitlab.com/QEF/q-e.git
Example of restart between cp and pw updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4850 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz
parent
12b9b8d5b6
commit
71e8d4b977
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@ -1,20 +1,18 @@
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Job <84665> is submitted to default queue <debug>.
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=------------------------------------------------------------------------------=
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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: 3.1.1 - Tue May 23 16:34:05 CEST 2006
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Version: 4.0 - Mon Apr 28 15:32:33 CEST 2008
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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: 19: 5:36 11Jul2006
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This run was started on: 15:36:49 29Apr2008
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MPI Parallel Build
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Tasks = 1 This task id = 0
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Serial Build
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Job Title: MD Simulation
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@ -23,11 +21,11 @@ Job <84665> is submitted to default queue <debug>.
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----------------------------------
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Reading pseudopotential for specie # 1 from file :
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/xd1/usercin/acv0/espresso/pseudo/O.LDA.US.RRKJ3.UPF
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/home/giannozz/espresso/pseudo/O.pz-rrkjus.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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/xd1/usercin/acv0/espresso/pseudo/Si.vbc.UPF
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/home/giannozz/espresso/pseudo/Si.vbc.UPF
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file type is 20: UPF
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@ -44,13 +42,13 @@ Job <84665> is submitted to default queue <debug>.
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Simulation Cell Parameters (from input)
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external pressure = 0.00 [GPa]
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wmass (calculated) = 49868.29 [AU]
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wmass (calculated) = 49868.25 [AU]
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ibrav = 8
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alat = 9.28990000
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a1 = 9.28990000 0.00000000 0.00000000
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a2 = 0.00000000 16.09066419 0.00000000
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a3 = 0.00000000 0.00000000 10.21470955
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a3 = 0.00000000 0.00000000 10.21470954
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b1 = 0.10764379 0.00000000 0.00000000
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b2 = 0.00000000 0.06214784 0.00000000
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b3 = 0.00000000 0.00000000 0.09789804
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@ -58,7 +56,7 @@ Job <84665> is submitted to default queue <debug>.
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Energy Cut-offs
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---------------
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Ecutwfc = 20.0 Ryd., Ecutrho = 150.0 Ryd., Ecuts = 80.0 Ryd.
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Ecutwfc = 20.0 Ry, Ecutrho = 150.0 Ry, Ecuts = 80.0 Ry
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Gcutwfc = 6.6 , Gcutrho = 18.1 Gcuts = 13.2
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modified kinetic energy functional, with parameters:
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ecutz = 150.0000 ecsig = 2.0000 ecfix = 16.00
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@ -93,7 +91,7 @@ Job <84665> is submitted to default queue <debug>.
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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 = 12 mass = 29166.24 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
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Species 1 atoms = 12 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
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3.188294 14.832370 1.228830
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7.832315 6.787040 1.228830
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2.074435 5.995380 4.737583
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@ -106,7 +104,7 @@ Job <84665> is submitted to default queue <debug>.
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7.833244 9.302011 5.580296
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2.075364 10.092062 2.073586
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6.719385 2.046732 2.073586
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Species 2 atoms = 6 mass = 51040.92 (a.u.), 28.00 (amu) rcmax = 1.00 (a.u.)
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Species 2 atoms = 6 mass = 51040.88 (a.u.), 28.00 (amu) rcmax = 1.00 (a.u.)
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0.288916 8.045330 3.404563
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4.933866 0.000000 3.404563
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2.133890 12.277174 -0.041880
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@ -135,15 +133,15 @@ Job <84665> is submitted to default queue <debug>.
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1 9.2899 0.0000 0.0000 1.0000 0.0000 0.0000
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2 0.0000 16.0907 0.0000 0.0000 0.5773 0.0000
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3 0.0000 0.0000 10.2147 0.0000 0.0000 0.9095
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Stick Mesh
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----------
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nst = 892, nstw = 120, nsts = 476
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PEs n.st n.stw n.sts n.g n.gw n.gs
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1 1783 239 951 47285 2305 18431
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0 1783 239 951 47285 2305 18431
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Real Mesh
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---------
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Global Dimensions Local Dimensions Processor Grid
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@ -153,7 +151,7 @@ Job <84665> is submitted to default queue <debug>.
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Local number of cell to store the grid ( nnrx ) = 102400
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Number of x-y planes for each processors:
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nr3l = 40
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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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@ -163,7 +161,7 @@ Job <84665> is submitted to default queue <debug>.
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Local number of cell to store the grid ( nnrx ) = 36450
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Number of x-y planes for each processors:
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nr3sl = 30
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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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@ -171,13 +169,13 @@ Job <84665> is submitted to default queue <debug>.
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16 16 16 16 16 16 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 16 16 16
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Local number of cell to store the grid ( nnrx ) = 4096
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unit vectors of box grid cell
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in real space: in reciprocal space:
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3.7160 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 4.0227 0.0000 0.0000 0.9238 0.0000
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0.0000 0.0000 4.0859 0.0000 0.0000 0.9095
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Reciprocal Space Mesh
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---------------------
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Large Mesh
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@ -196,47 +194,45 @@ Job <84665> is submitted to default queue <debug>.
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System geometry initialization
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------------------------------
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Scaled atomic positions from standard input
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Species 1 atoms = 12
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O 0.343200 0.921800 0.120300
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O 0.843100 0.421800 0.120300
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O 0.223300 0.372600 0.463800
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O 0.723400 0.872700 0.463800
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O 0.426600 0.700400 0.771300
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O 0.926600 0.200300 0.771300
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O 0.426600 0.299500 0.895400
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O 0.926600 0.799500 0.895400
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O 0.343100 0.078100 0.546300
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O 0.843200 0.578100 0.546300
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O 0.223400 0.627200 0.203000
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O 0.723300 0.127200 0.203000
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Species 2 atoms = 6
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Si 0.031100 0.500000 0.333300
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Si 0.531100 0.000000 0.333300
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Si 0.229700 0.763000 -0.004100
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Si 0.729700 0.263000 -0.004100
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Si 0.229700 0.237000 0.670800
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Si 0.729700 0.737000 0.670800
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Scaled positions from standard input
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O 0.343200E+00 0.921800E+00 0.120300E+00
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O 0.843100E+00 0.421800E+00 0.120300E+00
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O 0.223300E+00 0.372600E+00 0.463800E+00
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O 0.723400E+00 0.872700E+00 0.463800E+00
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O 0.426600E+00 0.700400E+00 0.771300E+00
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O 0.926600E+00 0.200300E+00 0.771300E+00
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O 0.426600E+00 0.299500E+00 0.895400E+00
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O 0.926600E+00 0.799500E+00 0.895400E+00
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O 0.343100E+00 0.781000E-01 0.546300E+00
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O 0.843200E+00 0.578100E+00 0.546300E+00
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O 0.223400E+00 0.627200E+00 0.203000E+00
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O 0.723300E+00 0.127200E+00 0.203000E+00
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Si 0.311000E-01 0.500000E+00 0.333300E+00
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Si 0.531100E+00 0.000000E+00 0.333300E+00
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Si 0.229700E+00 0.763000E+00 -0.410000E-02
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Si 0.729700E+00 0.263000E+00 -0.410000E-02
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Si 0.229700E+00 0.237000E+00 0.670800E+00
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Si 0.729700E+00 0.737000E+00 0.670800E+00
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ibrav = 8 cell parameters
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9.28990 0.00000 0.00000
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0.00000 16.09066 0.00000
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0.00000 0.00000 10.21471
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Pseudopotentials initialization
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-------------------------------
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nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 948
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1 865 3
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nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 948 1
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865 3
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qqq
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-0.0987 0.4865 0.0000 0.0000
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0.4865 -2.1787 0.0000 0.0000
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0.0000 0.0000 0.2330 0.2950
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0.0000 0.0000 0.2950 0.3737
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Common initialization
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@ -250,7 +246,7 @@ Job <84665> is submitted to default queue <debug>.
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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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0.4817 -1.2813 0.0000 0.0000
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-1.2813 2.3075 0.0000 0.0000
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@ -262,11 +258,11 @@ Job <84665> is submitted to default queue <debug>.
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2 indv= 2 ang. mom= 1
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3 indv= 2 ang. mom= 1
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4 indv= 2 ang. mom= 1
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dion
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0.7619 0.0000
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0.0000 1.8417
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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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@ -277,10 +273,12 @@ Job <84665> is submitted to default queue <debug>.
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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: .//cp_91.save
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restart file read in 0.245 sec.
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reading restart file: /home/giannozz/tmp//cp_91.save
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WARNING lambda0 not read from restart file
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WARNING lambdam not read from restart file
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restart file read in 0.057 sec.
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formf: eself= 210.64152
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@ -288,67 +286,153 @@ Job <84665> is submitted to default queue <debug>.
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formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
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formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
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formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
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Delta V(G=0): 0.197519Ry, 5.374775eV
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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1 0.00000 0.0 0.0 -211.98185 -211.98185 -211.98185 -211.98185 0.0000 0.0000 0.0000 0.0000
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2 0.00000 0.0 0.0 -211.98210 -211.98210 -211.98210 -211.98209 0.0000 0.0000 0.0000 0.0000
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3 0.00000 0.0 0.0 -211.98210 -211.98210 -211.98210 -211.98210 0.0000 0.0000 0.0000 0.0000
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MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
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MAIN: 0.399318D-06 0.1D-05 0.693214D-06 0.1D-03 0.000000D+00 0.1D+11
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MAIN: 0.411835D-06 0.1D-05 0.688721D-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: .//cp_92.save
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restart file written in 0.172 sec.
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* Physical Quantities at step: 4
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total energy = -211.98210 Hartree a.u.
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kinetic energy = 94.60570 Hartree a.u.
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electrostatic energy = -198.25284 Hartree a.u.
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esr = 0.42693 Hartree a.u.
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eself = 210.64152 Hartree a.u.
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pseudopotential energy = -96.27461 Hartree a.u.
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n-l pseudopotential energy = 36.47080 Hartree a.u.
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exchange-correlation energy = -48.53116 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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-23.65 -23.18 -22.78 -22.32 -22.26 -22.23 -21.79 -21.77 -21.75 -21.73
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-21.70 -21.70 -11.62 -11.56 -11.39 -10.73 -9.15 -8.69 -8.69 -8.66
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-8.64 -8.44 -8.40 -7.74 -6.24 -6.10 -6.07 -6.00 -5.95 -5.69
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-5.64 -5.24 -5.19 -4.80 -4.78 -4.41 -4.38 -4.35 -4.18 -4.03
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-4.00 -3.97 -3.68 -3.63 -3.26 -3.25 -3.17 -2.99
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Allocated memory (kb) = 20640
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CELL_PARAMETERS
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9.28990000 0.00000000 0.00000000
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0.00000000 16.09066419 0.00000000
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0.00000000 0.00000000 10.21470954
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System Density [g/cm^3] : 2.6421
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Center of mass square displacement (a.u.): 0.000000
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ATOMIC_POSITIONS
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O 0.318829E+01 0.148324E+02 0.122883E+01
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O 0.783231E+01 0.678704E+01 0.122883E+01
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O 0.207443E+01 0.599538E+01 0.473758E+01
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O 0.672031E+01 0.140423E+02 0.473758E+01
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O 0.396307E+01 0.112699E+02 0.787861E+01
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O 0.860802E+01 0.322296E+01 0.787861E+01
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O 0.396307E+01 0.481915E+01 0.914625E+01
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O 0.860802E+01 0.128645E+02 0.914625E+01
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O 0.318736E+01 0.125668E+01 0.558030E+01
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O 0.783324E+01 0.930201E+01 0.558030E+01
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O 0.207536E+01 0.100921E+02 0.207359E+01
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O 0.671938E+01 0.204673E+01 0.207359E+01
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Si 0.288916E+00 0.804533E+01 0.340456E+01
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Si 0.493387E+01 0.000000E+00 0.340456E+01
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Si 0.213389E+01 0.122772E+02 -0.418803E-01
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Si 0.677884E+01 0.423184E+01 -0.418803E-01
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Si 0.213389E+01 0.381349E+01 0.685203E+01
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Si 0.677884E+01 0.118588E+02 0.685203E+01
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ATOMIC_VELOCITIES
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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Si 0.000000E+00 0.000000E+00 0.000000E+00
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Si 0.000000E+00 0.000000E+00 0.000000E+00
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Si 0.000000E+00 0.000000E+00 0.000000E+00
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Si 0.000000E+00 0.000000E+00 0.000000E+00
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Si 0.000000E+00 0.000000E+00 0.000000E+00
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Si 0.000000E+00 0.000000E+00 0.000000E+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 0.00 0.0000
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2 0.00 0.0000
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4 0.00000 0.0 0.0 -211.98210 -211.98210 -211.98210 -211.98210 0.0000 0.0000 0.0000 0.0000
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MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
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MAIN: 0.782173D-06 0.1D-05 0.548377D-08 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/giannozz/tmp//cp_92.save
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restart file written in 0.079 sec.
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Averaged Physical Quantities
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accomulated this run
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ekinc : 0.00000 0.00000 (AU)
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ekin : 94.59969 94.59969 (AU)
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epot : -343.04478 -343.04478 (AU)
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totel energy : -211.98201 -211.98201 (AU)
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ekin : 94.60111 94.60111 (AU)
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epot : -343.04813 -343.04813 (AU)
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total energy : -211.98203 -211.98203 (AU)
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temperature : 0.00000 0.00000 (K )
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enthalpy : -211.98201 -211.98201 (AU)
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econs : -211.98201 -211.98201 (AU)
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enthalpy : -211.98203 -211.98203 (AU)
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econs : -211.98203 -211.98203 (AU)
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pressure : 0.00000 0.00000 (Gpa)
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volume : 1526.90154 1526.90154 (AU)
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||||
initialize : 2.86s CPU
|
||||
total_time : 1.26s CPU ( 3 calls, 0.420 s avg)
|
||||
formf : 0.24s CPU
|
||||
rhoofr : 0.26s CPU ( 3 calls, 0.087 s avg)
|
||||
vofrho : 0.14s CPU ( 3 calls, 0.047 s avg)
|
||||
dforce : 0.45s CPU ( 72 calls, 0.006 s avg)
|
||||
calphi : 0.03s CPU ( 3 calls, 0.010 s avg)
|
||||
ortho : 0.12s CPU ( 3 calls, 0.040 s avg)
|
||||
updatc : 0.00s CPU ( 3 calls, 0.000 s avg)
|
||||
newd : 0.24s CPU ( 3 calls, 0.080 s avg)
|
||||
calbec : 0.02s CPU ( 4 calls, 0.005 s avg)
|
||||
prefor : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
strucf : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
rhov : 0.06s CPU ( 3 calls, 0.020 s avg)
|
||||
nlsm1 : 0.08s CPU ( 10 calls, 0.008 s avg)
|
||||
fft : 0.13s CPU ( 12 calls, 0.011 s avg)
|
||||
ffts : 0.01s CPU ( 6 calls, 0.002 s avg)
|
||||
fftw : 0.37s CPU ( 216 calls, 0.002 s avg)
|
||||
fftb : 0.11s CPU ( 1333 calls, 0.000 s avg)
|
||||
rsg : 0.00s CPU ( 3 calls, 0.000 s avg)
|
||||
initialize : 1.73s CPU
|
||||
total_time : 0.73s CPU ( 4 calls, 0.183 s avg)
|
||||
formf : 0.06s CPU
|
||||
rhoofr : 0.16s CPU ( 4 calls, 0.041 s avg)
|
||||
vofrho : 0.10s CPU ( 4 calls, 0.024 s avg)
|
||||
dforce : 0.28s CPU ( 96 calls, 0.003 s avg)
|
||||
calphi : 0.01s CPU ( 4 calls, 0.003 s avg)
|
||||
ortho : 0.06s CPU ( 4 calls, 0.014 s avg)
|
||||
ortho_iter : 0.01s CPU ( 4 calls, 0.002 s avg)
|
||||
rsg : 0.00s CPU ( 4 calls, 0.001 s avg)
|
||||
rhoset : 0.01s CPU ( 4 calls, 0.001 s avg)
|
||||
updatc : 0.00s CPU ( 4 calls, 0.001 s avg)
|
||||
newd : 0.10s CPU ( 4 calls, 0.025 s avg)
|
||||
calbec : 0.01s CPU ( 5 calls, 0.002 s avg)
|
||||
prefor : 0.00s CPU ( 5 calls, 0.001 s avg)
|
||||
strucf : 0.00s CPU
|
||||
rhov : 0.03s CPU ( 4 calls, 0.008 s avg)
|
||||
nlsm1 : 0.04s CPU ( 13 calls, 0.003 s avg)
|
||||
fft : 0.07s CPU ( 16 calls, 0.004 s avg)
|
||||
ffts : 0.01s CPU ( 8 calls, 0.001 s avg)
|
||||
fftw : 0.23s CPU ( 288 calls, 0.001 s avg)
|
||||
fftb : 0.05s CPU ( 888 calls, 0.000 s avg)
|
||||
|
||||
|
||||
|
||||
CP : 2.54s CPU time, 2.78s wall time
|
||||
|
||||
Message Passing, maximum message size (bytes) : 283716
|
||||
|
||||
CP : 4.33s CPU time
|
||||
|
||||
|
||||
This run was terminated on: 19: 5:40 11Jul2006
|
||||
|
||||
This run was terminated on: 15:36:52 29Apr2008
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
Job /cineca/scripts/lsf/mpirun_rsh -np 1 ch469-n2 /xd1/usercin/acv0/espresso/bin/cp.x "-input" "sio2.cp.restart.in"
|
||||
|
||||
TID HOST_NAME COMMAND_LINE STATUS TERMINATION_TIME
|
||||
===== ========== ================ ======================= ===================
|
||||
00000 ch469-n2 /bin/sh -c cd /x Done 07/11/2006 19:05:40
|
||||
|
|
|
|||
|
|
@ -1,20 +1,18 @@
|
|||
Job <84663> is submitted to default queue <debug>.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
||||
CP: variable-cell Car-Parrinello molecular dynamics
|
||||
using norm-conserving and ultrasoft Vanderbilt pseudopotentials
|
||||
|
||||
Version: 3.1.1 - Tue May 23 16:34:05 CEST 2006
|
||||
Version: 4.0 - Mon Apr 28 15:32:33 CEST 2008
|
||||
Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car,
|
||||
Paolo Giannozzi, Nicola Marzari, Carlo Cavazzoni, Guido Chiarotti,
|
||||
Sandro Scandolo, Paolo Focher, Gerardo Ballabio, and others
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
|
||||
This run was started on: 19: 4:51 11Jul2006
|
||||
This run was started on: 15:36:38 29Apr2008
|
||||
|
||||
MPI Parallel Build
|
||||
Tasks = 1 This task id = 0
|
||||
Serial Build
|
||||
|
||||
Job Title: MD Simulation
|
||||
|
||||
|
|
@ -23,11 +21,11 @@ Job <84663> is submitted to default queue <debug>.
|
|||
----------------------------------
|
||||
|
||||
Reading pseudopotential for specie # 1 from file :
|
||||
/xd1/usercin/acv0/espresso/pseudo/O.LDA.US.RRKJ3.UPF
|
||||
/home/giannozz/espresso/pseudo/O.pz-rrkjus.UPF
|
||||
file type is 20: UPF
|
||||
|
||||
Reading pseudopotential for specie # 2 from file :
|
||||
/xd1/usercin/acv0/espresso/pseudo/Si.vbc.UPF
|
||||
/home/giannozz/espresso/pseudo/Si.vbc.UPF
|
||||
file type is 20: UPF
|
||||
|
||||
|
||||
|
|
@ -44,13 +42,13 @@ Job <84663> is submitted to default queue <debug>.
|
|||
|
||||
Simulation Cell Parameters (from input)
|
||||
external pressure = 0.00 [GPa]
|
||||
wmass (calculated) = 49868.29 [AU]
|
||||
wmass (calculated) = 49868.25 [AU]
|
||||
ibrav = 8
|
||||
alat = 9.28990000
|
||||
a1 = 9.28990000 0.00000000 0.00000000
|
||||
a2 = 0.00000000 16.09066419 0.00000000
|
||||
a3 = 0.00000000 0.00000000 10.21470955
|
||||
|
||||
a3 = 0.00000000 0.00000000 10.21470954
|
||||
|
||||
b1 = 0.10764379 0.00000000 0.00000000
|
||||
b2 = 0.00000000 0.06214784 0.00000000
|
||||
b3 = 0.00000000 0.00000000 0.09789804
|
||||
|
|
@ -58,7 +56,7 @@ Job <84663> is submitted to default queue <debug>.
|
|||
|
||||
Energy Cut-offs
|
||||
---------------
|
||||
Ecutwfc = 20.0 Ryd., Ecutrho = 150.0 Ryd., Ecuts = 80.0 Ryd.
|
||||
Ecutwfc = 20.0 Ry, Ecutrho = 150.0 Ry, Ecuts = 80.0 Ry
|
||||
Gcutwfc = 6.6 , Gcutrho = 18.1 Gcuts = 13.2
|
||||
modified kinetic energy functional, with parameters:
|
||||
ecutz = 150.0000 ecsig = 2.0000 ecfix = 16.00
|
||||
|
|
@ -87,6 +85,7 @@ Job <84663> is submitted to default queue <debug>.
|
|||
Exchange functional: SLATER
|
||||
Correlation functional: PERDEW AND ZUNGER
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
Wavefunctions will be written to file as Kohn-Sham states
|
||||
|
||||
|
||||
Ions Simulation Parameters
|
||||
|
|
@ -94,7 +93,7 @@ Job <84663> is submitted to default queue <debug>.
|
|||
Ions are not allowed to move
|
||||
Ionic position (from input)
|
||||
sorted by specie, and converted to real a.u. coordinates
|
||||
Species 1 atoms = 12 mass = 29166.24 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
|
||||
Species 1 atoms = 12 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
|
||||
3.188294 14.832370 1.228830
|
||||
7.832315 6.787040 1.228830
|
||||
2.074435 5.995380 4.737583
|
||||
|
|
@ -107,7 +106,7 @@ Job <84663> is submitted to default queue <debug>.
|
|||
7.833244 9.302011 5.580296
|
||||
2.075364 10.092062 2.073586
|
||||
6.719385 2.046732 2.073586
|
||||
Species 2 atoms = 6 mass = 51040.92 (a.u.), 28.00 (amu) rcmax = 1.00 (a.u.)
|
||||
Species 2 atoms = 6 mass = 51040.88 (a.u.), 28.00 (amu) rcmax = 1.00 (a.u.)
|
||||
0.288916 8.045330 3.404563
|
||||
4.933866 0.000000 3.404563
|
||||
2.133890 12.277174 -0.041880
|
||||
|
|
@ -135,15 +134,15 @@ Job <84663> is submitted to default queue <debug>.
|
|||
1 9.2899 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
2 0.0000 16.0907 0.0000 0.0000 0.5773 0.0000
|
||||
3 0.0000 0.0000 10.2147 0.0000 0.0000 0.9095
|
||||
|
||||
|
||||
Stick Mesh
|
||||
----------
|
||||
nst = 892, nstw = 120, nsts = 476
|
||||
PEs n.st n.stw n.sts n.g n.gw n.gs
|
||||
1 1783 239 951 47285 2305 18431
|
||||
0 1783 239 951 47285 2305 18431
|
||||
|
||||
|
||||
|
||||
|
||||
Real Mesh
|
||||
---------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
|
|
@ -153,7 +152,7 @@ Job <84663> is submitted to default queue <debug>.
|
|||
Local number of cell to store the grid ( nnrx ) = 102400
|
||||
Number of x-y planes for each processors:
|
||||
nr3l = 40
|
||||
|
||||
|
||||
Smooth Real Mesh
|
||||
----------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
|
|
@ -163,7 +162,7 @@ Job <84663> is submitted to default queue <debug>.
|
|||
Local number of cell to store the grid ( nnrx ) = 36450
|
||||
Number of x-y planes for each processors:
|
||||
nr3sl = 30
|
||||
|
||||
|
||||
Small Box Real Mesh
|
||||
-------------------
|
||||
Global Dimensions Local Dimensions Processor Grid
|
||||
|
|
@ -171,13 +170,13 @@ Job <84663> is submitted to default queue <debug>.
|
|||
16 16 16 16 16 16 1 1 1
|
||||
Array leading dimensions ( nr1x, nr2x, nr3x ) = 16 16 16
|
||||
Local number of cell to store the grid ( nnrx ) = 4096
|
||||
|
||||
|
||||
unit vectors of box grid cell
|
||||
in real space: in reciprocal space:
|
||||
3.7160 0.0000 0.0000 1.0000 0.0000 0.0000
|
||||
0.0000 4.0227 0.0000 0.0000 0.9238 0.0000
|
||||
0.0000 0.0000 4.0859 0.0000 0.0000 0.9095
|
||||
|
||||
|
||||
Reciprocal Space Mesh
|
||||
---------------------
|
||||
Large Mesh
|
||||
|
|
@ -196,41 +195,39 @@ Job <84663> is submitted to default queue <debug>.
|
|||
|
||||
System geometry initialization
|
||||
------------------------------
|
||||
|
||||
Scaled atomic positions from standard input
|
||||
Species 1 atoms = 12
|
||||
O 0.343200 0.921800 0.120300
|
||||
O 0.843100 0.421800 0.120300
|
||||
O 0.223300 0.372600 0.463800
|
||||
O 0.723400 0.872700 0.463800
|
||||
O 0.426600 0.700400 0.771300
|
||||
O 0.926600 0.200300 0.771300
|
||||
O 0.426600 0.299500 0.895400
|
||||
O 0.926600 0.799500 0.895400
|
||||
O 0.343100 0.078100 0.546300
|
||||
O 0.843200 0.578100 0.546300
|
||||
O 0.223400 0.627200 0.203000
|
||||
O 0.723300 0.127200 0.203000
|
||||
Species 2 atoms = 6
|
||||
Si 0.031100 0.500000 0.333300
|
||||
Si 0.531100 0.000000 0.333300
|
||||
Si 0.229700 0.763000 -0.004100
|
||||
Si 0.729700 0.263000 -0.004100
|
||||
Si 0.229700 0.237000 0.670800
|
||||
Si 0.729700 0.737000 0.670800
|
||||
|
||||
Scaled positions from standard input
|
||||
O 0.343200E+00 0.921800E+00 0.120300E+00
|
||||
O 0.843100E+00 0.421800E+00 0.120300E+00
|
||||
O 0.223300E+00 0.372600E+00 0.463800E+00
|
||||
O 0.723400E+00 0.872700E+00 0.463800E+00
|
||||
O 0.426600E+00 0.700400E+00 0.771300E+00
|
||||
O 0.926600E+00 0.200300E+00 0.771300E+00
|
||||
O 0.426600E+00 0.299500E+00 0.895400E+00
|
||||
O 0.926600E+00 0.799500E+00 0.895400E+00
|
||||
O 0.343100E+00 0.781000E-01 0.546300E+00
|
||||
O 0.843200E+00 0.578100E+00 0.546300E+00
|
||||
O 0.223400E+00 0.627200E+00 0.203000E+00
|
||||
O 0.723300E+00 0.127200E+00 0.203000E+00
|
||||
Si 0.311000E-01 0.500000E+00 0.333300E+00
|
||||
Si 0.531100E+00 0.000000E+00 0.333300E+00
|
||||
Si 0.229700E+00 0.763000E+00 -0.410000E-02
|
||||
Si 0.729700E+00 0.263000E+00 -0.410000E-02
|
||||
Si 0.229700E+00 0.237000E+00 0.670800E+00
|
||||
Si 0.729700E+00 0.737000E+00 0.670800E+00
|
||||
|
||||
|
||||
Pseudopotentials initialization
|
||||
-------------------------------
|
||||
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 948
|
||||
1 865 3
|
||||
|
||||
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 948 1
|
||||
865 3
|
||||
|
||||
qqq
|
||||
-0.0987 0.4865 0.0000 0.0000
|
||||
0.4865 -2.1787 0.0000 0.0000
|
||||
0.0000 0.0000 0.2330 0.2950
|
||||
0.0000 0.0000 0.2950 0.3737
|
||||
|
||||
|
||||
|
||||
|
||||
Common initialization
|
||||
|
|
@ -244,7 +241,7 @@ Job <84663> is submitted to default queue <debug>.
|
|||
6 indv= 4 ang. mom= 1
|
||||
7 indv= 4 ang. mom= 1
|
||||
8 indv= 4 ang. mom= 1
|
||||
|
||||
|
||||
dion
|
||||
0.4817 -1.2813 0.0000 0.0000
|
||||
-1.2813 2.3075 0.0000 0.0000
|
||||
|
|
@ -256,11 +253,11 @@ Job <84663> is submitted to default queue <debug>.
|
|||
2 indv= 2 ang. mom= 1
|
||||
3 indv= 2 ang. mom= 1
|
||||
4 indv= 2 ang. mom= 1
|
||||
|
||||
|
||||
dion
|
||||
0.7619 0.0000
|
||||
0.0000 1.8417
|
||||
|
||||
|
||||
Short Legend and Physical Units in the Output
|
||||
---------------------------------------------
|
||||
NFI [int] - step index
|
||||
|
|
@ -271,7 +268,7 @@ Job <84663> is submitted to default queue <debug>.
|
|||
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
|
||||
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
|
||||
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
|
||||
|
||||
|
||||
|
||||
|
||||
Wave Initialization: random initial wave-functions
|
||||
|
|
@ -288,10 +285,11 @@ Job <84663> is submitted to default queue <debug>.
|
|||
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
|
||||
formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
|
||||
formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
|
||||
Delta V(G=0): 0.197519Ry, 5.374775eV
|
||||
|
||||
from rhoofr: total integrated electronic density
|
||||
in g-space = 96.000000 in r-space = 96.000000
|
||||
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
1 16.13713 0.0 0.0 53.40051 53.40051 53.40051 69.53764 0.0000 0.0000 0.0000 0.0000
|
||||
2 30.93981 0.0 0.0 25.63036 25.63036 25.63036 56.57017 0.0000 0.0000 0.0000 0.0000
|
||||
|
|
@ -317,7 +315,7 @@ Job <84663> is submitted to default queue <debug>.
|
|||
|
||||
from rhoofr: total integrated electronic density
|
||||
in g-space = 96.000000 in r-space = 96.000000
|
||||
|
||||
|
||||
|
||||
|
||||
total energy = -204.68460 Hartree a.u.
|
||||
|
|
@ -339,23 +337,19 @@ Job <84663> is submitted to default queue <debug>.
|
|||
-8.68 -8.29 -7.89 -7.36 -6.77 -6.46 -6.27 -6.24 -5.80 -5.65
|
||||
-5.29 -5.19 -5.01 -4.86 -4.78 -4.46 -4.22 -3.87 -3.73 -3.47
|
||||
-3.08 -2.10 -1.73 1.69 5.06 7.65 10.37 10.65
|
||||
|
||||
Allocated memory (kb) = 23164
|
||||
|
||||
|
||||
Allocated memory (kb) = 20640
|
||||
|
||||
CELL_PARAMETERS
|
||||
9.28990000 0.00000000 0.00000000
|
||||
0.00000000 16.09066419 0.00000000
|
||||
0.00000000 0.00000000 10.21470955
|
||||
0.00000000 0.00000000 10.21470954
|
||||
|
||||
System Density [g/cm^3] : 2.6421
|
||||
|
||||
|
||||
Center of mass square displacement (a.u.): 0.000000
|
||||
|
||||
Total stress (GPa)
|
||||
0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00000000
|
||||
0.00000000 0.00000000 0.00000000
|
||||
ATOMIC_POSITIONS
|
||||
O 0.318829E+01 0.148324E+02 0.122883E+01
|
||||
O 0.783231E+01 0.678704E+01 0.122883E+01
|
||||
|
|
@ -375,7 +369,7 @@ Job <84663> is submitted to default queue <debug>.
|
|||
Si 0.677884E+01 0.423184E+01 -0.418803E-01
|
||||
Si 0.213389E+01 0.381349E+01 0.685203E+01
|
||||
Si 0.677884E+01 0.118588E+02 0.685203E+01
|
||||
|
||||
|
||||
ATOMIC_VELOCITIES
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
|
|
@ -395,38 +389,18 @@ Job <84663> is submitted to default queue <debug>.
|
|||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
|
||||
Forces acting on atoms (au):
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
O 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
Si 0.000000E+00 0.000000E+00 0.000000E+00
|
||||
|
||||
|
||||
|
||||
|
||||
Partial temperatures (for each ionic specie)
|
||||
Species Temp (K) Mean Square Displacement (a.u.)
|
||||
1 0.00 0.0000
|
||||
2 0.00 0.0000
|
||||
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
20 1.13098 0.0 0.0 -204.68460 -204.68460 -204.68460 -203.55361 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
writing restart file: .//cp_91.save
|
||||
writing restart file: /home/giannozz/tmp//cp_91.save
|
||||
restart file written in 0.087 sec.
|
||||
|
||||
|
||||
|
|
@ -436,7 +410,7 @@ Job <84663> is submitted to default queue <debug>.
|
|||
ekinc : 16.75804 16.75804 (AU)
|
||||
ekin : 135.74861 135.74861 (AU)
|
||||
epot : -310.36152 -310.36152 (AU)
|
||||
totel energy : -141.45035 -141.45035 (AU)
|
||||
total energy : -141.45035 -141.45035 (AU)
|
||||
temperature : 0.00000 0.00000 (K )
|
||||
enthalpy : -141.45035 -141.45035 (AU)
|
||||
econs : -141.45035 -141.45035 (AU)
|
||||
|
|
@ -444,40 +418,37 @@ Job <84663> is submitted to default queue <debug>.
|
|||
volume : 1526.90154 1526.90154 (AU)
|
||||
|
||||
|
||||
initialize : 2.98s CPU
|
||||
total_time : 8.27s CPU ( 20 calls, 0.414 s avg)
|
||||
formf : 0.23s CPU
|
||||
rhoofr : 1.74s CPU ( 21 calls, 0.083 s avg)
|
||||
vofrho : 0.99s CPU ( 21 calls, 0.047 s avg)
|
||||
dforce : 3.06s CPU ( 504 calls, 0.006 s avg)
|
||||
calphi : 0.19s CPU ( 21 calls, 0.009 s avg)
|
||||
ortho : 0.71s CPU ( 21 calls, 0.034 s avg)
|
||||
updatc : 0.09s CPU ( 21 calls, 0.004 s avg)
|
||||
gram : 0.06s CPU
|
||||
newd : 1.71s CPU ( 21 calls, 0.081 s avg)
|
||||
calbec : 0.07s CPU ( 22 calls, 0.003 s avg)
|
||||
prefor : 0.04s CPU ( 21 calls, 0.002 s avg)
|
||||
strucf : 0.02s CPU ( 21 calls, 0.001 s avg)
|
||||
rhov : 0.36s CPU ( 21 calls, 0.017 s avg)
|
||||
nlsm1 : 0.47s CPU ( 64 calls, 0.007 s avg)
|
||||
fft : 0.87s CPU ( 84 calls, 0.010 s avg)
|
||||
ffts : 0.09s CPU ( 42 calls, 0.002 s avg)
|
||||
fftw : 2.41s CPU ( 1512 calls, 0.002 s avg)
|
||||
fftb : 0.76s CPU ( 9327 calls, 0.000 s avg)
|
||||
rsg : 0.02s CPU ( 21 calls, 0.001 s avg)
|
||||
initialize : 1.90s CPU
|
||||
total_time : 3.71s CPU ( 20 calls, 0.185 s avg)
|
||||
formf : 0.06s CPU
|
||||
rhoofr : 0.86s CPU ( 21 calls, 0.041 s avg)
|
||||
vofrho : 0.54s CPU ( 21 calls, 0.026 s avg)
|
||||
dforce : 1.49s CPU ( 504 calls, 0.003 s avg)
|
||||
calphi : 0.07s CPU ( 21 calls, 0.003 s avg)
|
||||
ortho : 0.28s CPU ( 21 calls, 0.013 s avg)
|
||||
ortho_iter : 0.03s CPU ( 21 calls, 0.002 s avg)
|
||||
rsg : 0.01s CPU ( 21 calls, 0.001 s avg)
|
||||
rhoset : 0.03s CPU ( 21 calls, 0.001 s avg)
|
||||
updatc : 0.03s CPU ( 21 calls, 0.001 s avg)
|
||||
gram : 0.03s CPU
|
||||
newd : 0.53s CPU ( 21 calls, 0.025 s avg)
|
||||
calbec : 0.04s CPU ( 22 calls, 0.002 s avg)
|
||||
prefor : 0.02s CPU ( 21 calls, 0.001 s avg)
|
||||
strucf : 0.00s CPU
|
||||
rhov : 0.17s CPU ( 21 calls, 0.008 s avg)
|
||||
nlsm1 : 0.19s CPU ( 64 calls, 0.003 s avg)
|
||||
fft : 0.37s CPU ( 84 calls, 0.004 s avg)
|
||||
ffts : 0.06s CPU ( 42 calls, 0.001 s avg)
|
||||
fftw : 1.34s CPU ( 1512 calls, 0.001 s avg)
|
||||
fftb : 0.31s CPU ( 4662 calls, 0.000 s avg)
|
||||
|
||||
|
||||
|
||||
CP : 5.70s CPU time, 5.86s wall time
|
||||
|
||||
Message Passing, maximum message size (bytes) : 283716
|
||||
|
||||
CP : 11.46s CPU time
|
||||
|
||||
|
||||
This run was terminated on: 19: 5: 3 11Jul2006
|
||||
|
||||
This run was terminated on: 15:36:44 29Apr2008
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
Job /cineca/scripts/lsf/mpirun_rsh -np 1 ch469-n2 /xd1/usercin/acv0/espresso/bin/cp.x "-input" "sio2.cp.start.in"
|
||||
|
||||
TID HOST_NAME COMMAND_LINE STATUS TERMINATION_TIME
|
||||
===== ========== ================ ======================= ===================
|
||||
00000 ch469-n2 /bin/sh -c cd /x Done 07/11/2006 19:05:03
|
||||
|
|
|
|||
|
|
@ -1,50 +1,40 @@
|
|||
Job <84664> is submitted to default queue <debug>.
|
||||
|
||||
Program PWSCF v.3.1.1 starts ...
|
||||
Today is 11Jul2006 at 19: 5:11
|
||||
Program PWSCF v.4.0 starts ...
|
||||
Today is 29Apr2008 at 15:36:44
|
||||
|
||||
Parallel version (MPI)
|
||||
|
||||
Number of processors in use: 1
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
RECOVER from restart file failed: file not found
|
||||
|
||||
Starting configuration read from file cp_91.save
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
Planes per process (thick) : nr3 = 40 npp = 40 ncplane = 2560
|
||||
|
||||
Planes per process (smooth): nr3s= 30 npps= 30 ncplanes= 1215
|
||||
|
||||
Proc/ planes cols G planes cols G columns G
|
||||
Pool (dense grid) (smooth grid) (wavefct grid)
|
||||
1 40 1783 47285 30 951 18431 239 2305
|
||||
0 40 1783 47285 30 951 18431 239 2305
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 8
|
||||
lattice parameter (a_0) = 9.2899 a.u.
|
||||
unit-cell volume = 1526.9015 (a.u.)^3
|
||||
number of atoms/cell = 18
|
||||
number of atomic types = 2
|
||||
number of electrons = 96.00
|
||||
number of Kohn-Sham states= 48
|
||||
kinetic-energy cutoff = 20.0000 Ry
|
||||
charge density cutoff = 150.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
beta = 0.3000
|
||||
mixing beta = 0.3000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
A smooth kinetic-energy cutoff is imposed at 16.0000 Ry
|
||||
height of the smooth step-function = 150.0000 Ry
|
||||
width of the smooth step-function = 2.0000 Ry
|
||||
|
||||
|
||||
celldm(1)= 9.289900 celldm(2)= 1.732060 celldm(3)= 1.099550
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
|
|
@ -59,19 +49,23 @@ Job <84664> is submitted to default queue <debug>.
|
|||
b(3) = ( 0.000000 0.000000 0.909463 )
|
||||
|
||||
|
||||
PSEUDO 1 is O (US) zval = 6.0 lmax= 2 lloc= 0
|
||||
Version 0 0 0 of US pseudo code
|
||||
Using log mesh of 1269 points
|
||||
The pseudopotential has 4 beta functions with:
|
||||
PseudoPot. # 1 for O read from file O.pz-rrkjus.UPF
|
||||
Pseudo is Ultrasoft, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1269 points, 4 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
Q(r) pseudized with 0 coefficients, rinner = 0.000 0.000 0.000
|
||||
0.000 0.000
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
PSEUDO 2 is Si zval = 4.0 lmax= 1 lloc= 0
|
||||
(in numerical form: 431 grid points, xmin = 0.00, dx = 0.0000)
|
||||
|
||||
PseudoPot. # 2 for Si read from file Si.vbc.UPF
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
O 6.00 16.00000 O ( 1.00)
|
||||
|
|
@ -108,172 +102,167 @@ Job <84664> is submitted to default queue <debug>.
|
|||
G cutoff = 327.9092 ( 23643 G-vectors) FFT grid: ( 40, 64, 40)
|
||||
G cutoff = 174.8849 ( 9216 G-vectors) smooth grid: ( 27, 45, 30)
|
||||
|
||||
nbndx = 192 nbnd = 48 natomwfc = 72 npwx = 1153
|
||||
nelec = 96.00 nkb = 120 ngl = 6537
|
||||
Cannot read rho : file not found
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.84 Mb ( 1153, 48)
|
||||
NL pseudopotentials 2.11 Mb ( 1153, 120)
|
||||
Each V/rho on FFT grid 1.56 Mb ( 102400)
|
||||
Each G-vector array 0.18 Mb ( 23643)
|
||||
G-vector shells 0.05 Mb ( 6537)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 1.69 Mb ( 1153, 192)
|
||||
Each subspace H/S matrix 0.28 Mb ( 192, 192)
|
||||
Each <psi_i|beta_j> matrix 0.04 Mb ( 120, 48)
|
||||
Arrays for rho mixing 12.50 Mb ( 102400, 8)
|
||||
sgrunt! F
|
||||
-rw-r--r-- 1 giannozz users 25998 Apr 29 15:36 /home/giannozz/tmp/cp_91.save/data-file.xml
|
||||
ierr= 0
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
The initial density is read from file :
|
||||
/home/giannozz/tmp/cp_91.save/charge-density.dat
|
||||
|
||||
starting charge 95.99701, renormalised to 96.00000
|
||||
Starting wfc from file
|
||||
|
||||
total cpu time spent up to now is 2.08 secs
|
||||
total cpu time spent up to now is 0.78 secs
|
||||
|
||||
per-process dynamical memory: 19.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 20.00 ryd beta=0.30
|
||||
iteration # 1 ecut= 20.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-05, avg # of iterations = 7.0
|
||||
ethr = 1.00E-05, avg # of iterations = 6.0
|
||||
|
||||
total cpu time spent up to now is 4.01 secs
|
||||
total cpu time spent up to now is 1.68 secs
|
||||
|
||||
total energy = -424.14140827 ryd
|
||||
estimated scf accuracy < 1.44648441 ryd
|
||||
total energy = -423.95477879 Ry
|
||||
Harris-Foulkes estimate = -424.21517578 Ry
|
||||
estimated scf accuracy < 0.78166628 Ry
|
||||
|
||||
iteration # 2 ecut= 20.00 ryd beta=0.30
|
||||
iteration # 2 ecut= 20.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.51E-03, avg # of iterations = 1.0
|
||||
ethr = 8.14E-04, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 5.10 secs
|
||||
total cpu time spent up to now is 2.19 secs
|
||||
|
||||
total energy = -423.93693065 ryd
|
||||
estimated scf accuracy < 0.61974077 ryd
|
||||
total energy = -423.92759903 Ry
|
||||
Harris-Foulkes estimate = -423.99802509 Ry
|
||||
estimated scf accuracy < 0.19721312 Ry
|
||||
|
||||
iteration # 3 ecut= 20.00 ryd beta=0.30
|
||||
iteration # 3 ecut= 20.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.46E-04, avg # of iterations = 1.0
|
||||
ethr = 2.05E-04, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 6.20 secs
|
||||
total cpu time spent up to now is 2.75 secs
|
||||
|
||||
total energy = -423.94153695 ryd
|
||||
estimated scf accuracy < 0.02871364 ryd
|
||||
total energy = -423.94312206 Ry
|
||||
Harris-Foulkes estimate = -423.95055489 Ry
|
||||
estimated scf accuracy < 0.02856000 Ry
|
||||
|
||||
iteration # 4 ecut= 20.00 ryd beta=0.30
|
||||
iteration # 4 ecut= 20.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.99E-05, avg # of iterations = 2.0
|
||||
ethr = 2.97E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 7.41 secs
|
||||
total cpu time spent up to now is 3.29 secs
|
||||
|
||||
total energy = -423.94508361 ryd
|
||||
estimated scf accuracy < 0.00024092 ryd
|
||||
total energy = -423.94504461 Ry
|
||||
Harris-Foulkes estimate = -423.94586306 Ry
|
||||
estimated scf accuracy < 0.00290918 Ry
|
||||
|
||||
iteration # 5 ecut= 20.00 ryd beta=0.30
|
||||
iteration # 5 ecut= 20.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.51E-07, avg # of iterations = 2.0
|
||||
ethr = 3.03E-06, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 8.67 secs
|
||||
total cpu time spent up to now is 3.86 secs
|
||||
|
||||
total energy = -423.94530098 ryd
|
||||
estimated scf accuracy < 0.00005613 ryd
|
||||
total energy = -423.94541684 Ry
|
||||
Harris-Foulkes estimate = -423.94544699 Ry
|
||||
estimated scf accuracy < 0.00021676 Ry
|
||||
|
||||
iteration # 6 ecut= 20.00 ryd beta=0.30
|
||||
iteration # 6 ecut= 20.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.85E-08, avg # of iterations = 1.0
|
||||
ethr = 2.26E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 9.77 secs
|
||||
total cpu time spent up to now is 4.42 secs
|
||||
|
||||
total energy = -423.94537277 ryd
|
||||
estimated scf accuracy < 0.00001879 ryd
|
||||
total energy = -423.94543853 Ry
|
||||
Harris-Foulkes estimate = -423.94543837 Ry
|
||||
estimated scf accuracy < 0.00002813 Ry
|
||||
|
||||
iteration # 7 ecut= 20.00 ryd beta=0.30
|
||||
iteration # 7 ecut= 20.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.96E-08, avg # of iterations = 2.0
|
||||
ethr = 2.93E-08, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 10.92 secs
|
||||
total cpu time spent up to now is 4.92 secs
|
||||
|
||||
total energy = -423.94541005 ryd
|
||||
estimated scf accuracy < 0.00000710 ryd
|
||||
total energy = -423.94544199 Ry
|
||||
Harris-Foulkes estimate = -423.94544037 Ry
|
||||
estimated scf accuracy < 0.00000314 Ry
|
||||
|
||||
iteration # 8 ecut= 20.00 ryd beta=0.30
|
||||
iteration # 8 ecut= 20.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.40E-09, avg # of iterations = 1.0
|
||||
ethr = 3.27E-09, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 12.02 secs
|
||||
|
||||
total energy = -423.94542769 ryd
|
||||
estimated scf accuracy < 0.00000302 ryd
|
||||
|
||||
iteration # 9 ecut= 20.00 ryd beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.15E-09, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 13.11 secs
|
||||
|
||||
total energy = -423.94543619 ryd
|
||||
estimated scf accuracy < 0.00000146 ryd
|
||||
|
||||
iteration # 10 ecut= 20.00 ryd beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.52E-09, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 14.20 secs
|
||||
total cpu time spent up to now is 5.47 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1153 PWs) bands (ev):
|
||||
|
||||
-18.2845 -17.8141 -17.4162 -16.9521 -16.8914 -16.8632 -16.4172 -16.3979
|
||||
-16.3793 -16.3643 -16.3368 -16.3294 -6.2440 -6.1862 -6.0203 -5.3555
|
||||
-3.7775 -3.3165 -3.3158 -3.2831 -3.2645 -3.0682 -3.0290 -2.3646
|
||||
-0.8641 -0.7241 -0.6999 -0.6301 -0.5778 -0.3164 -0.2645 0.1293
|
||||
0.1793 0.5693 0.5960 0.9623 0.9941 1.0235 1.1967 1.3415
|
||||
1.3705 1.4063 1.6918 1.7444 2.1155 2.1247 2.2003 2.3809
|
||||
-18.2842 -17.8138 -17.4160 -16.9520 -16.8912 -16.8629 -16.4171 -16.3975
|
||||
-16.3790 -16.3640 -16.3365 -16.3293 -6.2439 -6.1861 -6.0201 -5.3555
|
||||
-3.7774 -3.3163 -3.3159 -3.2830 -3.2644 -3.0682 -3.0289 -2.3645
|
||||
-0.8640 -0.7241 -0.6999 -0.6300 -0.5777 -0.3164 -0.2644 0.1294
|
||||
0.1793 0.5695 0.5960 0.9624 0.9942 1.0236 1.1968 1.3416
|
||||
1.3705 1.4063 1.6919 1.7445 2.1157 2.1247 2.2003 2.3810
|
||||
|
||||
! total energy = -423.94544411 ryd
|
||||
estimated scf accuracy < 0.00000071 ryd
|
||||
! total energy = -423.94544400 Ry
|
||||
Harris-Foulkes estimate = -423.94544244 Ry
|
||||
estimated scf accuracy < 0.00000040 Ry
|
||||
|
||||
band energy sum = -34.35617834 ryd
|
||||
one-electron contribution = -187.19645786 ryd
|
||||
hartree contribution = 139.97533739 ryd
|
||||
xc contribution = -97.05354310 ryd
|
||||
ewald contribution = -279.67078054 ryd
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
convergence has been achieved
|
||||
one-electron contribution = -187.19551061 Ry
|
||||
hartree contribution = 139.97413800 Ry
|
||||
xc contribution = -97.05329086 Ry
|
||||
ewald contribution = -279.67078054 Ry
|
||||
|
||||
convergence has been achieved in 8 iterations
|
||||
|
||||
Writing output data file cp_91.save
|
||||
|
||||
PWSCF : 5.51s CPU time, 5.89s wall time
|
||||
|
||||
PWSCF : 14.23s CPU time
|
||||
init_run : 0.73s CPU
|
||||
electrons : 4.69s CPU
|
||||
|
||||
init_run : 1.87s CPU
|
||||
electrons : 12.12s CPU
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.04s CPU
|
||||
|
||||
electrons : 12.12s CPU
|
||||
c_bands : 4.40s CPU ( 10 calls, 0.440 s avg)
|
||||
sum_band : 3.60s CPU ( 10 calls, 0.360 s avg)
|
||||
v_of_rho : 0.38s CPU ( 11 calls, 0.035 s avg)
|
||||
newd : 3.65s CPU ( 11 calls, 0.332 s avg)
|
||||
mix_rho : 0.05s CPU ( 10 calls, 0.005 s avg)
|
||||
Called by electrons:
|
||||
c_bands : 1.96s CPU ( 8 calls, 0.245 s avg)
|
||||
sum_band : 1.34s CPU ( 8 calls, 0.167 s avg)
|
||||
v_of_rho : 0.16s CPU ( 9 calls, 0.018 s avg)
|
||||
newd : 1.11s CPU ( 9 calls, 0.123 s avg)
|
||||
mix_rho : 0.10s CPU ( 8 calls, 0.013 s avg)
|
||||
|
||||
c_bands : 4.40s CPU ( 10 calls, 0.440 s avg)
|
||||
init_us_2 : 0.03s CPU ( 20 calls, 0.002 s avg)
|
||||
cegterg : 4.31s CPU ( 10 calls, 0.431 s avg)
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU ( 16 calls, 0.002 s avg)
|
||||
regterg : 1.90s CPU ( 8 calls, 0.238 s avg)
|
||||
|
||||
sum_band : 3.60s CPU ( 10 calls, 0.360 s avg)
|
||||
becsum : 0.00s CPU ( 10 calls, 0.000 s avg)
|
||||
addusdens : 2.66s CPU ( 10 calls, 0.266 s avg)
|
||||
Called by *egterg:
|
||||
h_psi : 1.37s CPU ( 27 calls, 0.051 s avg)
|
||||
s_psi : 0.09s CPU ( 27 calls, 0.003 s avg)
|
||||
g_psi : 0.03s CPU ( 19 calls, 0.002 s avg)
|
||||
rdiaghg : 0.12s CPU ( 26 calls, 0.005 s avg)
|
||||
|
||||
cegterg : 4.31s CPU ( 10 calls, 0.431 s avg)
|
||||
h_psi : 3.08s CPU ( 29 calls, 0.106 s avg)
|
||||
g_psi : 0.02s CPU ( 19 calls, 0.001 s avg)
|
||||
cdiaghg : 0.20s CPU ( 28 calls, 0.007 s avg)
|
||||
update : 0.19s CPU ( 19 calls, 0.010 s avg)
|
||||
last : 0.15s CPU ( 11 calls, 0.014 s avg)
|
||||
|
||||
h_psi : 3.08s CPU ( 29 calls, 0.106 s avg)
|
||||
init : 0.05s CPU ( 29 calls, 0.002 s avg)
|
||||
add_vuspsi : 0.24s CPU ( 29 calls, 0.008 s avg)
|
||||
s_psi : 0.27s CPU ( 29 calls, 0.009 s avg)
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.08s CPU ( 27 calls, 0.003 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.08s CPU ( 10 calls, 0.008 s avg)
|
||||
cft3 : 0.78s CPU ( 75 calls, 0.010 s avg)
|
||||
cft3s : 2.40s CPU ( 1519 calls, 0.002 s avg)
|
||||
interpolate : 0.33s CPU ( 21 calls, 0.016 s avg)
|
||||
davcio : 0.02s CPU ( 14 calls, 0.001 s avg)
|
||||
|
||||
Parallel routines
|
||||
Job /cineca/scripts/lsf/mpirun_rsh -np 1 ch469-n1 /xd1/usercin/acv0/espresso/bin/pw.x "-input" "sio2.pw.restart.in"
|
||||
|
||||
TID HOST_NAME COMMAND_LINE STATUS TERMINATION_TIME
|
||||
===== ========== ================ ======================= ===================
|
||||
00000 ch469-n1 /bin/sh -c cd /x Done 07/11/2006 19:05:28
|
||||
calbec : 0.11s CPU ( 35 calls, 0.003 s avg)
|
||||
cft3 : 0.29s CPU ( 67 calls, 0.004 s avg)
|
||||
cft3s : 1.09s CPU ( 1313 calls, 0.001 s avg)
|
||||
interpolate : 0.13s CPU ( 17 calls, 0.007 s avg)
|
||||
davcio : 0.00s CPU ( 11 calls, 0.000 s avg)
|
||||
|
||||
|
|
|
|||
|
|
@ -18,7 +18,7 @@ $ECHO "simulation of SiO2."
|
|||
|
||||
# required executables and pseudopotentials
|
||||
BIN_LIST="cp.x"
|
||||
PSEUDO_LIST="Si.vbc.UPF O.LDA.US.RRKJ3.UPF"
|
||||
PSEUDO_LIST="Si.vbc.UPF O.pz-rrkjus.UPF"
|
||||
|
||||
$ECHO
|
||||
$ECHO " executables directory: $BIN_DIR"
|
||||
|
|
@ -104,8 +104,8 @@ cat > sio2.cp.start.in << EOF
|
|||
ion_radius(1)=1.0, ion_radius(2)=1.0,
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 16.00 O.LDA.US.RRKJ3.UPF -2
|
||||
Si 28.00 Si.vbc.UPF 4
|
||||
O 16.00 O.pz-rrkjus.UPF
|
||||
Si 28.00 Si.vbc.UPF
|
||||
ATOMIC_POSITIONS
|
||||
O 3.18829368 14.83237039 1.22882961
|
||||
O 7.83231469 6.78704039 1.22882961
|
||||
|
|
@ -139,7 +139,7 @@ cat > sio2.pw.restart.in << EOF
|
|||
restart_mode='restart',
|
||||
prefix = 'cp_91'
|
||||
pseudo_dir='$PSEUDO_DIR/',
|
||||
outdir='./',
|
||||
outdir='$TMP_DIR/',
|
||||
wf_collect = .true.
|
||||
/
|
||||
&system
|
||||
|
|
@ -150,9 +150,10 @@ cat > sio2.pw.restart.in << EOF
|
|||
/
|
||||
&electrons
|
||||
mixing_beta = 0.3
|
||||
startingpot='file', startingwfc='file'
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 16.00 O.LDA.US.RRKJ3.UPF
|
||||
O 16.00 O.pz-rrkjus.UPF
|
||||
Si 28.00 Si.vbc.UPF
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 3.18829368 14.83237039 1.22882961
|
||||
|
|
@ -207,8 +208,8 @@ cat > sio2.cp.restart.in << EOF
|
|||
ion_radius(1)=1.0, ion_radius(2)=1.0,
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 16.00 O.LDA.US.RRKJ3.UPF -2
|
||||
Si 28.00 Si.vbc.UPF 4
|
||||
O 16.00 O.pz-rrkjus.UPF
|
||||
Si 28.00 Si.vbc.UPF
|
||||
ATOMIC_POSITIONS
|
||||
O 3.18829368 14.83237039 1.22882961
|
||||
O 7.83231469 6.78704039 1.22882961
|
||||
|
|
|
|||
Loading…
Reference in New Issue