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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5711 c92efa57-630b-4861-b058-cf58834340f0
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giannozz 2009-07-17 09:14:14 +00:00
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Program PWSCF v.4.1a starts ...
Today is 14Jul2009 at 20:35:28
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
Waiting for input...
Presently no symmetry can be used with electric field
file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
gamma-point specific algorithms are used
bravais-lattice index = 0
lattice parameter (a_0) = 4.7037 a.u.
unit-cell volume = 1339.2634 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 40.00
number of Kohn-Sham states= 24
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 120.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 4.703667 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.414214 0.000000 )
a(3) = ( 0.000000 0.000000 9.100000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 0.707107 0.000000 )
b(3) = ( 0.000000 0.000000 0.109890 )
PseudoPot. # 1 for C read from file C.pz-rrkjus.UPF
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1425 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 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
PseudoPot. # 3 for Ni read from file Ni.pz-nd-rrkjus.UPF
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1203 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
C 4.00 1.00000 C ( 1.00)
O 6.00 1.00000 O ( 1.00)
Ni 10.00 1.00000 Ni( 1.00)
No symmetry!
Cartesian axes
site n. atom positions (a_0 units)
1 C tau( 1) = ( -0.0036404 0.0211954 1.5467374 )
2 O tau( 2) = ( -0.0063486 0.0419243 2.0202197 )
3 Ni tau( 3) = ( 0.4852738 0.0019733 0.9771355 )
4 Ni tau( 4) = ( -0.0004955 0.7023668 0.4541784 )
5 Ni tau( 5) = ( 0.5000000 0.0000000 0.0000000 )
number of k points= 1 gaussian broad. (Ry)= 0.0300 ngauss = -1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
G cutoff = 67.2504 ( 14878 G-vectors) FFT grid: ( 18, 24,150)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.67 Mb ( 1831, 24)
NL pseudopotentials 1.96 Mb ( 1831, 70)
Each V/rho on FFT grid 0.99 Mb ( 64800)
Each G-vector array 0.11 Mb ( 14878)
G-vector shells 0.03 Mb ( 4364)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.34 Mb ( 1831, 96)
Each subspace H/S matrix 0.07 Mb ( 96, 96)
Each <psi_i|beta_j> matrix 0.01 Mb ( 70, 24)
Arrays for rho mixing 7.91 Mb ( 64800, 8)
Check: negative/imaginary core charge= -0.000145 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.212815
starting charge 39.99895, renormalised to 40.00000
negative rho (up, down): 0.213E+00 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole -0.0015 au, -0.0037 Debye
Dipole field 0.0000 au
Potential amp. 0.0011 Ry
Total length 40.2352 bhor
Starting wfc are 26 atomic wfcs
total cpu time spent up to now is 2.05 secs
per-process dynamical memory: 18.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
negative rho (up, down): 0.198E+00 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole -1.7474 au, -4.4414 Debye
Dipole field -0.0164 au
Potential amp. 1.3194 Ry
Total length 40.2352 bhor
total cpu time spent up to now is 2.52 secs
total energy = -299.24178005 Ry
Harris-Foulkes estimate = -300.99296434 Ry
estimated scf accuracy < 3.77724768 Ry
iteration # 2 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.44E-03, avg # of iterations = 9.0
negative rho (up, down): 0.169E+00 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.8052 au, 2.0465 Debye
Dipole field 0.0076 au
Potential amp. -0.6079 Ry
Total length 40.2352 bhor
total cpu time spent up to now is 3.05 secs
total energy = -295.40388697 Ry
Harris-Foulkes estimate = -305.95563842 Ry
estimated scf accuracy < 180.98165461 Ry
iteration # 3 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.44E-03, avg # of iterations = 6.0
negative rho (up, down): 0.178E+00 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.5744 au, 1.4599 Debye
Dipole field 0.0054 au
Potential amp. -0.4337 Ry
Total length 40.2352 bhor
total cpu time spent up to now is 3.61 secs
total energy = -300.47129697 Ry
Harris-Foulkes estimate = -300.90744052 Ry
estimated scf accuracy < 1.74086187 Ry
iteration # 4 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.35E-03, avg # of iterations = 2.0
negative rho (up, down): 0.184E+00 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.4629 au, 1.1766 Debye
Dipole field 0.0043 au
Potential amp. -0.3495 Ry
Total length 40.2352 bhor
total cpu time spent up to now is 4.05 secs
total energy = -300.53714976 Ry
Harris-Foulkes estimate = -300.80970304 Ry
estimated scf accuracy < 2.61164023 Ry
iteration # 5 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.35E-03, avg # of iterations = 1.0
negative rho (up, down): 0.183E+00 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.4531 au, 1.1516 Debye
Dipole field 0.0043 au
Potential amp. -0.3421 Ry
Total length 40.2352 bhor
total cpu time spent up to now is 4.48 secs
total energy = -300.62649748 Ry
Harris-Foulkes estimate = -300.74370845 Ry
estimated scf accuracy < 2.59613454 Ry
iteration # 6 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.35E-03, avg # of iterations = 1.0
negative rho (up, down): 0.190E+00 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.3431 au, 0.8720 Debye
Dipole field 0.0032 au
Potential amp. -0.2590 Ry
Total length 40.2352 bhor
total cpu time spent up to now is 4.91 secs
total energy = -300.63380089 Ry
Harris-Foulkes estimate = -300.68704638 Ry
estimated scf accuracy < 0.52807226 Ry
iteration # 7 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.32E-03, avg # of iterations = 1.0
negative rho (up, down): 0.193E+00 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.3110 au, 0.7904 Debye
Dipole field 0.0029 au
Potential amp. -0.2348 Ry
Total length 40.2352 bhor
total cpu time spent up to now is 5.35 secs
total energy = -300.64477468 Ry
Harris-Foulkes estimate = -300.65842852 Ry
estimated scf accuracy < 0.25582871 Ry
iteration # 8 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.40E-04, avg # of iterations = 6.0
negative rho (up, down): 0.197E+00 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.2376 au, 0.6040 Debye
Dipole field 0.0022 au
Potential amp. -0.1794 Ry
Total length 40.2352 bhor
total cpu time spent up to now is 5.81 secs
total energy = -300.64559244 Ry
Harris-Foulkes estimate = -300.65285651 Ry
estimated scf accuracy < 0.11745466 Ry
iteration # 9 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.94E-04, avg # of iterations = 1.0
negative rho (up, down): 0.201E+00 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.1662 au, 0.4223 Debye
Dipole field 0.0016 au
Potential amp. -0.1255 Ry
Total length 40.2352 bhor
total cpu time spent up to now is 6.24 secs
total energy = -300.64238182 Ry
Harris-Foulkes estimate = -300.64819722 Ry
estimated scf accuracy < 0.05761725 Ry
iteration # 10 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.44E-04, avg # of iterations = 1.0
negative rho (up, down): 0.203E+00 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole 0.1328 au, 0.3376 Debye
Dipole field 0.0012 au
Potential amp. -0.1003 Ry
Total length 40.2352 bhor
total cpu time spent up to now is 6.68 secs
total energy = -300.64331645 Ry
Harris-Foulkes estimate = -300.64548524 Ry
estimated scf accuracy < 0.03055068 Ry
iteration # 11 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.64E-05, avg # of iterations = 3.0
negative rho (up, down): 0.210E+00 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole -0.0246 au, -0.0626 Debye
Dipole field -0.0002 au
Potential amp. 0.0186 Ry
Total length 40.2352 bhor
total cpu time spent up to now is 7.12 secs
total energy = -300.64160601 Ry
Harris-Foulkes estimate = -300.64437703 Ry
estimated scf accuracy < 0.01095524 Ry
iteration # 12 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.74E-05, avg # of iterations = 9.0
negative rho (up, down): 0.211E+00 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole -0.0340 au, -0.0865 Debye
Dipole field -0.0003 au
Potential amp. 0.0257 Ry
Total length 40.2352 bhor
total cpu time spent up to now is 7.61 secs
total energy = -300.64217389 Ry
Harris-Foulkes estimate = -300.64260067 Ry
estimated scf accuracy < 0.01804378 Ry
iteration # 13 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.74E-05, avg # of iterations = 1.0
negative rho (up, down): 0.213E+00 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole -0.0651 au, -0.1655 Debye
Dipole field -0.0006 au
Potential amp. 0.0492 Ry
Total length 40.2352 bhor
total cpu time spent up to now is 8.05 secs
total energy = -300.64210809 Ry
Harris-Foulkes estimate = -300.64235650 Ry
estimated scf accuracy < 0.00563648 Ry
iteration # 14 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.41E-05, avg # of iterations = 4.0
negative rho (up, down): 0.213E+00 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole -0.0699 au, -0.1776 Debye
Dipole field -0.0007 au
Potential amp. 0.0528 Ry
Total length 40.2352 bhor
total cpu time spent up to now is 8.50 secs
total energy = -300.64220614 Ry
Harris-Foulkes estimate = -300.64221893 Ry
estimated scf accuracy < 0.00024679 Ry
iteration # 15 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.17E-07, avg # of iterations = 5.0
negative rho (up, down): 0.213E+00 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole -0.0723 au, -0.1839 Debye
Dipole field -0.0007 au
Potential amp. 0.0546 Ry
Total length 40.2352 bhor
total cpu time spent up to now is 8.96 secs
total energy = -300.64220856 Ry
Harris-Foulkes estimate = -300.64220917 Ry
estimated scf accuracy < 0.00001210 Ry
iteration # 16 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.03E-08, avg # of iterations = 3.0
negative rho (up, down): 0.213E+00 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole -0.0737 au, -0.1873 Debye
Dipole field -0.0007 au
Potential amp. 0.0557 Ry
Total length 40.2352 bhor
total cpu time spent up to now is 9.42 secs
total energy = -300.64220914 Ry
Harris-Foulkes estimate = -300.64220850 Ry
estimated scf accuracy < 0.00001624 Ry
iteration # 17 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.03E-08, avg # of iterations = 1.0
negative rho (up, down): 0.213E+00 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole -0.0733 au, -0.1862 Debye
Dipole field -0.0007 au
Potential amp. 0.0553 Ry
Total length 40.2352 bhor
total cpu time spent up to now is 9.85 secs
total energy = -300.64220938 Ry
Harris-Foulkes estimate = -300.64221022 Ry
estimated scf accuracy < 0.00000144 Ry
iteration # 18 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.60E-09, avg # of iterations = 3.0
negative rho (up, down): 0.213E+00 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Dipole -0.0744 au, -0.1891 Debye
Dipole field -0.0007 au
Potential amp. 0.0562 Ry
Total length 40.2352 bhor
total cpu time spent up to now is 10.29 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1831 PWs) bands (ev):
-24.9045 -12.5076 -9.4033 -8.1073 -8.0499 -5.9136 -5.5672 -5.1272
-4.7121 -4.5122 -4.0959 -3.9088 -3.6288 -3.4106 -3.3221 -2.8813
-2.7623 -2.6929 -2.6209 -2.3150 -2.0364 -1.4650 0.1282 1.5538
the Fermi energy is -2.2134 ev
! total energy = -300.64220912 Ry
Harris-Foulkes estimate = -300.64220803 Ry
estimated scf accuracy < 0.00000057 Ry
The total energy is the sum of the following terms:
one-electron contribution = -2536.08710263 Ry
hartree contribution = 1295.00275677 Ry
xc contribution = -98.69307131 Ry
ewald contribution = 1039.11537436 Ry
electric field correction = 0.00005194 Ry
smearing contrib. (-TS) = 0.01978175 Ry
convergence has been achieved in 18 iterations
Writing output data file pwscf.save
PWSCF : 10.35s CPU time, 10.64s wall time
init_run : 1.95s CPU
electrons : 8.24s CPU
Called by init_run:
wfcinit : 0.04s CPU
potinit : 0.35s CPU
Called by electrons:
c_bands : 2.11s CPU ( 18 calls, 0.117 s avg)
sum_band : 2.89s CPU ( 18 calls, 0.161 s avg)
v_of_rho : 0.31s CPU ( 19 calls, 0.016 s avg)
newd : 2.63s CPU ( 19 calls, 0.139 s avg)
mix_rho : 0.28s CPU ( 18 calls, 0.016 s avg)
Called by c_bands:
init_us_2 : 0.07s CPU ( 37 calls, 0.002 s avg)
regterg : 1.90s CPU ( 18 calls, 0.105 s avg)
Called by *egterg:
h_psi : 1.50s CPU ( 79 calls, 0.019 s avg)
s_psi : 0.07s CPU ( 79 calls, 0.001 s avg)
g_psi : 0.04s CPU ( 60 calls, 0.001 s avg)
rdiaghg : 0.09s CPU ( 78 calls, 0.001 s avg)
Called by h_psi:
add_vuspsi : 0.07s CPU ( 79 calls, 0.001 s avg)
General routines
calbec : 0.13s CPU ( 97 calls, 0.001 s avg)
cft3 : 0.19s CPU ( 95 calls, 0.002 s avg)
cft3s : 1.43s CPU ( 1292 calls, 0.001 s avg)
davcio : 0.00s CPU ( 18 calls, 0.000 s avg)