mirror of https://gitlab.com/QEF/q-e.git
231 lines
8.8 KiB
Plaintext
231 lines
8.8 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:33:22
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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Current dimensions of program pwscf are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Waiting for input...
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bravais-lattice index = 2
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lattice parameter (a_0) = 7.5000 a.u.
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unit-cell volume = 105.4688 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 3.00
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number of Kohn-Sham states= 6
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kinetic-energy cutoff = 15.0000 Ry
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charge density cutoff = 60.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Al 3.00 26.98000 Al( 1.00)
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48 Sym.Ops. (with inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 10 gaussian broad. (Ry)= 0.0500 ngauss = -99
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
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k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
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k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
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k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
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k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
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k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
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k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
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k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
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k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
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k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
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G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.01 Mb ( 107, 6)
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NL pseudopotentials 0.01 Mb ( 107, 4)
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Each V/rho on FFT grid 0.05 Mb ( 3375)
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Each G-vector array 0.01 Mb ( 869)
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G-vector shells 0.00 Mb ( 31)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.04 Mb ( 107, 24)
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Each subspace H/S matrix 0.01 Mb ( 24, 24)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 4, 6)
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Arrays for rho mixing 0.41 Mb ( 3375, 8)
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Initial potential from superposition of free atoms
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starting charge 2.99794, renormalised to 3.00000
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Starting wfc are 9 atomic wfcs
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total cpu time spent up to now is 0.04 secs
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per-process dynamical memory: 1.1 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 15.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.6
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 1.92E-04, avg # of iterations = 1.7
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total cpu time spent up to now is 0.09 secs
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total energy = -4.20867708 Ry
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Harris-Foulkes estimate = -4.20945640 Ry
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estimated scf accuracy < 0.00569469 Ry
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iteration # 2 ecut= 15.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.90E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.11 secs
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total energy = -4.20867840 Ry
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Harris-Foulkes estimate = -4.20870619 Ry
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estimated scf accuracy < 0.00044088 Ry
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iteration # 3 ecut= 15.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.47E-05, avg # of iterations = 1.2
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52 2.000000 -2.000000 -2.000000 -0.297941E-03 -0.983819E-19
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53 2.000000 2.000000 -2.000000 -0.297941E-03 0.725293E-18
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54 -2.000000 -2.000000 -2.000000 -0.297941E-03 0.709914E-18
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55 2.000000 -2.000000 2.000000 -0.297941E-03 0.257453E-18
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56 -2.000000 2.000000 -2.000000 -0.297941E-03 -0.293517E-18
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57 2.000000 2.000000 2.000000 -0.297941E-03 -0.745289E-18
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58 -2.000000 -2.000000 2.000000 -0.297941E-03 -0.769832E-18
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59 -2.000000 2.000000 2.000000 -0.297941E-03 -0.144599E-20
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total cpu time spent up to now is 0.13 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.1250 ( 107 PWs) bands (ev):
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-2.7443 16.7411 20.1776 20.1776 24.1701 24.1701
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k = 0.1250 0.1250 0.3750 ( 105 PWs) bands (ev):
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-1.5658 13.6731 17.3081 18.8452 20.1236 22.7014
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k = 0.1250 0.1250 0.6250 ( 102 PWs) bands (ev):
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0.7472 11.5538 13.9809 15.3785 16.8416 20.9935
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k = 0.1250 0.1250 0.8750 ( 104 PWs) bands (ev):
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4.0812 8.6635 10.5450 14.4177 15.7400 20.0593
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k = 0.1250 0.3750 0.3750 ( 100 PWs) bands (ev):
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-0.4020 10.5617 15.0559 20.2774 22.2917 22.3007
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k = 0.1250 0.3750 0.6250 ( 103 PWs) bands (ev):
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1.8811 8.4254 12.9744 15.1029 21.3103 23.4579
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k = 0.1250 0.3750 0.8750 ( 104 PWs) bands (ev):
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5.1664 7.3400 9.7851 12.0710 20.3573 24.5648
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k = 0.1250 0.6250 0.6250 ( 101 PWs) bands (ev):
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4.1094 6.2824 10.9019 16.3654 18.2355 26.3732
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k = 0.3750 0.3750 0.3750 ( 99 PWs) bands (ev):
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0.7460 7.4135 19.3051 19.3051 21.2998 21.2998
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k = 0.3750 0.3750 0.6250 ( 103 PWs) bands (ev):
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3.0018 5.2344 16.0308 17.3381 19.1703 23.3107
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the Fermi energy is 8.2800 ev
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! total energy = -4.20868147 Ry
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Harris-Foulkes estimate = -4.20868139 Ry
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estimated scf accuracy < 0.00000031 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 2.96284113 Ry
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hartree contribution = 0.00975524 Ry
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xc contribution = -1.63459934 Ry
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ewald contribution = -5.50183453 Ry
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smearing contrib. (-TS) = -0.04484396 Ry
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convergence has been achieved in 3 iterations
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Writing output data file pwscf.save
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PWSCF : 0.20s CPU time, 0.22s wall time
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init_run : 0.02s CPU
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electrons : 0.09s CPU
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Called by init_run:
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wfcinit : 0.01s CPU
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potinit : 0.00s CPU
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Called by electrons:
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c_bands : 0.07s CPU ( 4 calls, 0.018 s avg)
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sum_band : 0.02s CPU ( 4 calls, 0.004 s avg)
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v_of_rho : 0.00s CPU ( 4 calls, 0.000 s avg)
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mix_rho : 0.00s CPU ( 4 calls, 0.000 s avg)
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Called by c_bands:
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init_us_2 : 0.00s CPU ( 90 calls, 0.000 s avg)
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cegterg : 0.07s CPU ( 40 calls, 0.002 s avg)
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Called by *egterg:
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h_psi : 0.06s CPU ( 115 calls, 0.001 s avg)
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g_psi : 0.00s CPU ( 65 calls, 0.000 s avg)
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cdiaghg : 0.01s CPU ( 95 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.00s CPU ( 115 calls, 0.000 s avg)
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General routines
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calbec : 0.00s CPU ( 115 calls, 0.000 s avg)
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cft3 : 0.00s CPU ( 13 calls, 0.000 s avg)
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cft3s : 0.07s CPU ( 1510 calls, 0.000 s avg)
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davcio : 0.00s CPU ( 130 calls, 0.000 s avg)
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