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Program PWSCF v.4.3b starts on 25Mar2011 at 7:47:26
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
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...
file Ge.pbe-paw_kj.UPF: wavefunction(s) 4S renormalized
Stick Mesh
----------
nst = 313, nstw = 109, nsts = 313
n.st n.stw n.sts n.g n.gw n.gs
min 313 109 313 3839 749 3839
max 313 109 313 3839 749 3839
313 109 313 3839 749 3839
bravais-lattice index = 0
lattice parameter (a_0) = 1.8897 a.u.
unit-cell volume = 326.9061 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC (1434)
EXX-fraction = 0.00
nstep = 50
celldm(1)= 1.889726 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) = ( 0.000000 2.893336 2.893336 )
a(2) = ( 2.893336 0.000000 2.893336 )
a(3) = ( 2.893336 2.893336 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -0.172811 0.172811 0.172811 )
b(2) = ( 0.172811 -0.172811 0.172811 )
b(3) = ( 0.172811 0.172811 -0.172811 )
PseudoPot. # 1 for Ge read from file Ge.pbe-paw_kj.UPF
MD5 check sum: 1b4ce88ea9c19894198ac08649d0ed76
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: BESSEL
Using radial grid of 1207 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ge 4.00 72.61000 Ge( 1.00)
48 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ge tau( 2) = ( 1.4466680 1.4466680 1.4466680 )
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0216014 0.0216014 0.0216014), wk = 0.0625000
k( 2) = ( 0.0648041 0.0648041 -0.0216014), wk = 0.1875000
k( 3) = ( -0.0648041 -0.0648041 0.1080068), wk = 0.1875000
k( 4) = ( -0.0216014 -0.0216014 0.0648041), wk = 0.1875000
k( 5) = ( 0.1080068 0.0216014 0.0216014), wk = 0.1875000
k( 6) = ( -0.0216014 -0.1080068 0.1512095), wk = 0.3750000
k( 7) = ( 0.0216014 -0.0648041 0.1080068), wk = 0.3750000
k( 8) = ( -0.1512095 0.0216014 0.0216014), wk = 0.1875000
k( 9) = ( 0.0648041 0.0648041 0.0648041), wk = 0.0625000
k( 10) = ( -0.0648041 -0.0648041 0.1944123), wk = 0.1875000
G cutoff = 7.2365 ( 3839 G-vectors) FFT grid: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.06 Mb ( 513, 8)
NL pseudopotentials 0.13 Mb ( 513, 16)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.03 Mb ( 3839)
G-vector shells 0.03 Mb ( 3839)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.25 Mb ( 513, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 8)
Arrays for rho mixing 1.69 Mb ( 13824, 8)
Check: negative/imaginary core charge= -0.000010 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.021245
starting charge 7.99847, renormalised to 8.00000
negative rho (up, down): 0.212E-01 0.000E+00
Starting wfc are 8 atomic wfcs
total cpu time spent up to now is 1.22 secs
per-process dynamical memory: 8.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.85E-04, avg # of iterations = 1.6
negative rho (up, down): 0.396E-01 0.000E+00
total cpu time spent up to now is 1.72 secs
total energy = -328.23131664 Ry
Harris-Foulkes estimate = -328.23744253 Ry
estimated scf accuracy < 0.02985962 Ry
iteration # 2 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.73E-04, avg # of iterations = 1.0
negative rho (up, down): 0.463E-01 0.000E+00
total cpu time spent up to now is 2.02 secs
total energy = -328.23182904 Ry
Harris-Foulkes estimate = -328.23202027 Ry
estimated scf accuracy < 0.00176660 Ry
iteration # 3 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.21E-05, avg # of iterations = 2.2
negative rho (up, down): 0.458E-01 0.000E+00
total cpu time spent up to now is 2.34 secs
total energy = -328.23190147 Ry
Harris-Foulkes estimate = -328.23189824 Ry
estimated scf accuracy < 0.00001199 Ry
iteration # 4 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.50E-07, avg # of iterations = 3.0
negative rho (up, down): 0.452E-01 0.000E+00
total cpu time spent up to now is 2.69 secs
End of self-consistent calculation
k = 0.0216 0.0216 0.0216 ( 513 PWs) bands (ev):
-6.8764 2.7540 4.9213 4.9213 6.0124 8.2131 8.2131 8.5857
k = 0.0648 0.0648-0.0216 ( 501 PWs) bands (ev):
-5.9807 -0.2094 2.8442 4.3683 6.6693 8.9756 9.1525 10.7855
k =-0.0648-0.0648 0.1080 ( 492 PWs) bands (ev):
-5.0474 -2.0034 2.7173 3.6021 6.4775 8.7823 9.6776 12.3240
k =-0.0216-0.0216 0.0648 ( 498 PWs) bands (ev):
-6.4116 1.0176 3.8034 3.9039 7.0575 7.6962 9.7150 10.0129
k = 0.1080 0.0216 0.0216 ( 490 PWs) bands (ev):
-5.5031 -0.7999 2.5790 3.0186 6.5569 7.8587 10.8641 11.5348
k =-0.0216-0.1080 0.1512 ( 494 PWs) bands (ev):
-4.1073 -2.6354 1.3965 2.3767 7.5092 9.3289 10.2821 12.0929
k = 0.0216-0.0648 0.1080 ( 494 PWs) bands (ev):
-5.1639 -1.4675 1.9257 3.2881 7.5387 8.6174 10.1159 11.2502
k =-0.1512 0.0216 0.0216 ( 486 PWs) bands (ev):
-4.2036 -2.5748 1.9316 2.5448 6.2053 7.2025 12.8216 13.2749
k = 0.0648 0.0648 0.0648 ( 492 PWs) bands (ev):
-5.6246 -1.2495 4.0525 4.0525 5.3609 9.0088 9.0088 12.4683
k =-0.0648-0.0648 0.1944 ( 495 PWs) bands (ev):
-4.6007 -2.1916 1.3708 3.3001 6.8246 10.0927 10.8037 11.8077
the Fermi energy is 5.0364 ev
! total energy = -328.23190975 Ry
Harris-Foulkes estimate = -328.23190991 Ry
estimated scf accuracy < 0.00000043 Ry
total all-electron energy = -8395.996669 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.98589996 Ry
hartree contribution = 1.21042215 Ry
xc contribution = -32.27010397 Ry
ewald contribution = -15.76351191 Ry
one-center paw contrib. = -286.39465632 Ry
smearing contrib. (-TS) = 0.00004035 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 0.452E-01 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
negative rho (up, down): 0.452E-01 0.000E+00
total stress (Ry/bohr**3) (kbar) P= -0.75
-0.00000511 0.00000000 0.00000000 -0.75 0.00 0.00
0.00000000 -0.00000511 0.00000000 0.00 -0.75 0.00
0.00000000 0.00000000 -0.00000511 0.00 0.00 -0.75
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -328.2319097507 Ry
new trust radius = 0.0004623390 bohr
new conv_thr = 0.0000010000 Ry
new unit-cell volume = 326.78077 a.u.^3 ( 48.42391 Ang^3 )
CELL_PARAMETERS (alat= 1.88972599)
0.000000000 2.892966010 2.892966010
2.892966010 0.000000000 2.892966010
2.892966010 2.892966010 0.000000000
ATOMIC_POSITIONS (crystal)
Ge 0.000000000 0.000000000 0.000000000
Ge 0.250000000 0.250000000 0.250000000
Writing output data file pwscf.save
Check: negative starting charge= -0.021245
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0216041 0.0216041 0.0216041), wk = 0.0625000
k( 2) = ( 0.0648124 0.0648124 -0.0216041), wk = 0.1875000
k( 3) = ( -0.0648124 -0.0648124 0.1080206), wk = 0.1875000
k( 4) = ( -0.0216041 -0.0216041 0.0648124), wk = 0.1875000
k( 5) = ( 0.1080206 0.0216041 0.0216041), wk = 0.1875000
k( 6) = ( -0.0216041 -0.1080206 0.1512289), wk = 0.3750000
k( 7) = ( 0.0216041 -0.0648124 0.1080206), wk = 0.3750000
k( 8) = ( -0.1512289 0.0216041 0.0216041), wk = 0.1875000
k( 9) = ( 0.0648124 0.0648124 0.0648124), wk = 0.0625000
k( 10) = ( -0.0648124 -0.0648124 0.1944371), wk = 0.1875000
Check: negative/imaginary core charge= -0.000010 0.000000
Check: negative starting charge= -0.021243
negative rho (up, down): 0.452E-01 0.000E+00
extrapolated charge 7.99693, renormalised to 8.00000
total cpu time spent up to now is 3.95 secs
per-process dynamical memory: 9.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.83E-11, avg # of iterations = 2.0
negative rho (up, down): 0.452E-01 0.000E+00
total cpu time spent up to now is 4.46 secs
End of self-consistent calculation
k = 0.0216 0.0216 0.0216 ( 513 PWs) bands (ev):
-6.8737 2.7600 4.9263 4.9263 6.0194 8.2188 8.2188 8.5924
k = 0.0648 0.0648-0.0216 ( 501 PWs) bands (ev):
-5.9777 -0.2046 2.8486 4.3730 6.6761 8.9815 9.1589 10.7930
k =-0.0648-0.0648 0.1080 ( 492 PWs) bands (ev):
-5.0440 -1.9994 2.7219 3.6066 6.4842 8.7883 9.6836 12.3318
k =-0.0216-0.0216 0.0648 ( 498 PWs) bands (ev):
-6.4088 1.0230 3.8082 3.9084 7.0641 7.7027 9.7213 10.0197
k = 0.1080 0.0216 0.0216 ( 490 PWs) bands (ev):
-5.5000 -0.7951 2.5831 3.0228 6.5628 7.8652 10.8712 11.5418
k =-0.0216-0.1080 0.1512 ( 494 PWs) bands (ev):
-4.1037 -2.6312 1.4003 2.3807 7.5155 9.3357 10.2890 12.1005
k = 0.0216-0.0648 0.1080 ( 494 PWs) bands (ev):
-5.1606 -1.4630 1.9298 3.2925 7.5455 8.6237 10.1226 11.2572
k =-0.1512 0.0216 0.0216 ( 486 PWs) bands (ev):
-4.2000 -2.5706 1.9355 2.5488 6.2111 7.2086 12.8297 13.2826
k = 0.0648 0.0648 0.0648 ( 492 PWs) bands (ev):
-5.6215 -1.2453 4.0571 4.0571 5.3678 9.0145 9.0145 12.4764
k =-0.0648-0.0648 0.1944 ( 495 PWs) bands (ev):
-4.5971 -2.1874 1.3746 3.3044 6.8308 10.1000 10.8102 11.8154
the Fermi energy is 5.0414 ev
! total energy = -328.23191046 Ry
Harris-Foulkes estimate = -328.23028138 Ry
estimated scf accuracy < 3.0E-09 Ry
total all-electron energy = -8395.996669 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.98868015 Ry
hartree contribution = 1.21013522 Ry
xc contribution = -32.27047337 Ry
ewald contribution = -15.76552762 Ry
one-center paw contrib. = -286.39476496 Ry
smearing contrib. (-TS) = 0.00004012 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 0.452E-01 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
negative rho (up, down): 0.452E-01 0.000E+00
total stress (Ry/bohr**3) (kbar) P= -0.50
-0.00000342 0.00000000 0.00000000 -0.50 0.00 0.00
0.00000000 -0.00000342 0.00000000 0.00 -0.50 0.00
0.00000000 0.00000000 -0.00000342 0.00 0.00 -0.50
number of scf cycles = 2
number of bfgs steps = 1
enthalpy old = -328.2319097507 Ry
enthalpy new = -328.2319104551 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0006934642 bohr
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 326.59277 a.u.^3 ( 48.39606 Ang^3 )
CELL_PARAMETERS (alat= 1.88972599)
0.000000000 2.892411118 2.892411118
2.892411118 0.000000000 2.892411118
2.892411118 2.892411118 0.000000000
ATOMIC_POSITIONS (crystal)
Ge 0.000000000 0.000000000 0.000000000
Ge 0.250000000 0.250000000 0.250000000
Writing output data file pwscf.save
Check: negative starting charge= -0.021243
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0216083 0.0216083 0.0216083), wk = 0.0625000
k( 2) = ( 0.0648248 0.0648248 -0.0216083), wk = 0.1875000
k( 3) = ( -0.0648248 -0.0648248 0.1080413), wk = 0.1875000
k( 4) = ( -0.0216083 -0.0216083 0.0648248), wk = 0.1875000
k( 5) = ( 0.1080413 0.0216083 0.0216083), wk = 0.1875000
k( 6) = ( -0.0216083 -0.1080413 0.1512579), wk = 0.3750000
k( 7) = ( 0.0216083 -0.0648248 0.1080413), wk = 0.3750000
k( 8) = ( -0.1512579 0.0216083 0.0216083), wk = 0.1875000
k( 9) = ( 0.0648248 0.0648248 0.0648248), wk = 0.0625000
k( 10) = ( -0.0648248 -0.0648248 0.1944744), wk = 0.1875000
Check: negative/imaginary core charge= -0.000010 0.000000
Check: negative starting charge= -0.021240
negative rho (up, down): 0.452E-01 0.000E+00
extrapolated charge 7.99540, renormalised to 8.00000
total cpu time spent up to now is 5.74 secs
per-process dynamical memory: 9.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.89E-10, avg # of iterations = 1.2
negative rho (up, down): 0.452E-01 0.000E+00
total cpu time spent up to now is 6.23 secs
total energy = -328.23191102 Ry
Harris-Foulkes estimate = -328.22946588 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.90E-10, avg # of iterations = 3.0
negative rho (up, down): 0.452E-01 0.000E+00
total cpu time spent up to now is 6.60 secs
total energy = -328.23191123 Ry
Harris-Foulkes estimate = -328.23191125 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 3 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.90E-10, avg # of iterations = 1.0
negative rho (up, down): 0.452E-01 0.000E+00
total cpu time spent up to now is 6.91 secs
total energy = -328.23191120 Ry
Harris-Foulkes estimate = -328.23191123 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 4 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.90E-10, avg # of iterations = 2.0
negative rho (up, down): 0.452E-01 0.000E+00
total cpu time spent up to now is 7.23 secs
End of self-consistent calculation
k = 0.0216 0.0216 0.0216 ( 513 PWs) bands (ev):
-6.8720 2.7672 4.9318 4.9318 6.0275 8.2246 8.2246 8.5994
k = 0.0648 0.0648-0.0216 ( 501 PWs) bands (ev):
-5.9754 -0.1994 2.8525 4.3783 6.6836 8.9875 9.1650 10.8005
k =-0.0648-0.0648 0.1080 ( 492 PWs) bands (ev):
-5.0409 -1.9957 2.7261 3.6111 6.4912 8.7936 9.6894 12.3388
k =-0.0216-0.0216 0.0648 ( 498 PWs) bands (ev):
-6.4068 1.0293 3.8129 3.9131 7.0708 7.7096 9.7282 10.0265
k = 0.1080 0.0216 0.0216 ( 490 PWs) bands (ev):
-5.4974 -0.7896 2.5867 3.0268 6.5674 7.8714 10.8783 11.5496
k =-0.0216-0.1080 0.1513 ( 494 PWs) bands (ev):
-4.1000 -2.6268 1.4027 2.3841 7.5210 9.3428 10.2950 12.1088
k = 0.0216-0.0648 0.1080 ( 494 PWs) bands (ev):
-5.1577 -1.4583 1.9329 3.2966 7.5526 8.6295 10.1285 11.2646
k =-0.1513 0.0216 0.0216 ( 486 PWs) bands (ev):
-4.1966 -2.5661 1.9385 2.5525 6.2152 7.2135 12.8388 13.2917
k = 0.0648 0.0648 0.0648 ( 492 PWs) bands (ev):
-5.6189 -1.2413 4.0621 4.0621 5.3748 9.0200 9.0200 12.4832
k =-0.0648-0.0648 0.1945 ( 495 PWs) bands (ev):
-4.5938 -2.1831 1.3772 3.3087 6.8363 10.1075 10.8172 11.8236
the Fermi energy is 5.0469 ev
! total energy = -328.23191121 Ry
Harris-Foulkes estimate = -328.23191121 Ry
estimated scf accuracy < 1.2E-09 Ry
total all-electron energy = -8395.996670 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.99301579 Ry
hartree contribution = 1.20920653 Ry
xc contribution = -32.27077240 Ry
ewald contribution = -15.76855215 Ry
one-center paw contrib. = -286.39484894 Ry
smearing contrib. (-TS) = 0.00003995 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 0.452E-01 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
negative rho (up, down): 0.452E-01 0.000E+00
total stress (Ry/bohr**3) (kbar) P= -0.35
-0.00000241 0.00000000 0.00000000 -0.35 0.00 0.00
0.00000000 -0.00000241 0.00000000 0.00 -0.35 0.00
0.00000000 0.00000000 -0.00000241 0.00 0.00 -0.35
bfgs converged in 3 scf cycles and 2 bfgs steps
(criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00)
End of BFGS Geometry Optimization
Final enthalpy = -328.2319112059 Ry
Begin final coordinates
new unit-cell volume = 326.59277 a.u.^3 ( 48.39606 Ang^3 )
CELL_PARAMETERS (alat= 1.88972599)
0.000000000 2.892411118 2.892411118
2.892411118 0.000000000 2.892411118
2.892411118 2.892411118 0.000000000
ATOMIC_POSITIONS (crystal)
Ge 0.000000000 0.000000000 0.000000000
Ge 0.250000000 0.250000000 0.250000000
End final coordinates
A final scf calculation at the relaxed structure.
The G-vectors are recalculated.
Stick Mesh
----------
nst = 313, nstw = 109, nsts = 313
n.st n.stw n.sts n.g n.gw n.gs
min 313 109 313 3839 749 3839
max 313 109 313 3839 749 3839
313 109 313 3839 749 3839
bravais-lattice index = 0
lattice parameter (a_0) = 1.8897 a.u.
unit-cell volume = 326.5928 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC (1434)
EXX-fraction = 0.00
celldm(1)= 1.889726 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) = ( 0.000000 2.892411 2.892411 )
a(2) = ( 2.892411 0.000000 2.892411 )
a(3) = ( 2.892411 2.892411 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -0.172866 0.172866 0.172866 )
b(2) = ( 0.172866 -0.172866 0.172866 )
b(3) = ( 0.172866 0.172866 -0.172866 )
PseudoPot. # 1 for Ge read from file Ge.pbe-paw_kj.UPF
MD5 check sum: 1b4ce88ea9c19894198ac08649d0ed76
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: BESSEL
Using radial grid of 1207 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ge 4.00 72.61000 Ge( 1.00)
48 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ge tau( 2) = ( 1.4462056 1.4462056 1.4462056 )
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0216083 0.0216083 0.0216083), wk = 0.0625000
k( 2) = ( 0.0648248 0.0648248 -0.0216083), wk = 0.1875000
k( 3) = ( -0.0648248 -0.0648248 0.1080413), wk = 0.1875000
k( 4) = ( -0.0216083 -0.0216083 0.0648248), wk = 0.1875000
k( 5) = ( 0.1080413 0.0216083 0.0216083), wk = 0.1875000
k( 6) = ( -0.0216083 -0.1080413 0.1512579), wk = 0.3750000
k( 7) = ( 0.0216083 -0.0648248 0.1080413), wk = 0.3750000
k( 8) = ( -0.1512579 0.0216083 0.0216083), wk = 0.1875000
k( 9) = ( 0.0648248 0.0648248 0.0648248), wk = 0.0625000
k( 10) = ( -0.0648248 -0.0648248 0.1944744), wk = 0.1875000
G cutoff = 7.2365 ( 3839 G-vectors) FFT grid: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.06 Mb ( 513, 8)
NL pseudopotentials 0.13 Mb ( 513, 16)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.03 Mb ( 3839)
G-vector shells 0.00 Mb ( 82)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.25 Mb ( 513, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 8)
Arrays for rho mixing 1.69 Mb ( 13824, 8)
Check: negative/imaginary core charge= -0.000010 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.021240
starting charge 7.99847, renormalised to 8.00000
negative rho (up, down): 0.212E-01 0.000E+00
Starting wfc are 8 atomic wfcs
Writing output data file pwscf.save
Check: negative starting charge= -0.021240
NEW-OLD atomic charge density approx. for the potential
Check: negative/imaginary core charge= -0.000010 0.000000
Check: negative starting charge= -0.021240
negative rho (up, down): 0.212E-01 0.000E+00
total cpu time spent up to now is 8.60 secs
per-process dynamical memory: 9.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 9.0
negative rho (up, down): 0.391E-01 0.000E+00
total cpu time spent up to now is 9.18 secs
total energy = -328.23125707 Ry
Harris-Foulkes estimate = -328.23755877 Ry
estimated scf accuracy < 0.03059046 Ry
iteration # 2 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.82E-04, avg # of iterations = 1.0
negative rho (up, down): 0.458E-01 0.000E+00
total cpu time spent up to now is 9.48 secs
total energy = -328.23180950 Ry
Harris-Foulkes estimate = -328.23199113 Ry
estimated scf accuracy < 0.00166378 Ry
iteration # 3 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.08E-05, avg # of iterations = 1.0
negative rho (up, down): 0.458E-01 0.000E+00
total cpu time spent up to now is 9.79 secs
total energy = -328.23186436 Ry
Harris-Foulkes estimate = -328.23185971 Ry
estimated scf accuracy < 0.00001488 Ry
iteration # 4 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.86E-07, avg # of iterations = 2.3
negative rho (up, down): 0.453E-01 0.000E+00
total cpu time spent up to now is 10.14 secs
total energy = -328.23187016 Ry
Harris-Foulkes estimate = -328.23187022 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 5 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.26E-09, avg # of iterations = 2.0
negative rho (up, down): 0.452E-01 0.000E+00
total cpu time spent up to now is 10.50 secs
total energy = -328.23187023 Ry
Harris-Foulkes estimate = -328.23187024 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 6 ecut= 20.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.08E-10, avg # of iterations = 2.0
negative rho (up, down): 0.452E-01 0.000E+00
total cpu time spent up to now is 10.81 secs
End of self-consistent calculation
k = 0.0216 0.0216 0.0216 ( 513 PWs) bands (ev):
-6.8720 2.7672 4.9318 4.9318 6.0275 8.2246 8.2246 8.5994
k = 0.0648 0.0648-0.0216 ( 497 PWs) bands (ev):
-5.9754 -0.1991 2.8526 4.3785 6.6837 8.9876 9.1672 10.8009
k =-0.0648-0.0648 0.1080 ( 492 PWs) bands (ev):
-5.0409 -1.9957 2.7261 3.6111 6.4912 8.7936 9.6895 12.3388
k =-0.0216-0.0216 0.0648 ( 498 PWs) bands (ev):
-6.4068 1.0293 3.8129 3.9131 7.0708 7.7096 9.7282 10.0265
k = 0.1080 0.0216 0.0216 ( 490 PWs) bands (ev):
-5.4974 -0.7896 2.5867 3.0268 6.5674 7.8715 10.8783 11.5497
k =-0.0216-0.1080 0.1513 ( 494 PWs) bands (ev):
-4.1000 -2.6268 1.4027 2.3841 7.5210 9.3428 10.2950 12.1088
k = 0.0216-0.0648 0.1080 ( 490 PWs) bands (ev):
-5.1576 -1.4582 1.9333 3.2967 7.5528 8.6300 10.1288 11.2652
k =-0.1513 0.0216 0.0216 ( 482 PWs) bands (ev):
-4.1965 -2.5660 1.9386 2.5526 6.2153 7.2159 12.8394 13.2928
k = 0.0648 0.0648 0.0648 ( 492 PWs) bands (ev):
-5.6189 -1.2413 4.0621 4.0621 5.3748 9.0200 9.0200 12.4831
k =-0.0648-0.0648 0.1945 ( 487 PWs) bands (ev):
-4.5937 -2.1828 1.3774 3.3090 6.8377 10.1094 10.8198 11.8258
the Fermi energy is 5.0469 ev
! total energy = -328.23187024 Ry
Harris-Foulkes estimate = -328.23187024 Ry
estimated scf accuracy < 2.8E-10 Ry
total all-electron energy = -8395.996629 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.99312954 Ry
hartree contribution = 1.20917166 Ry
xc contribution = -32.27080677 Ry
ewald contribution = -15.76855215 Ry
one-center paw contrib. = -286.39485247 Ry
smearing contrib. (-TS) = 0.00003995 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 0.452E-01 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
negative rho (up, down): 0.452E-01 0.000E+00
total stress (Ry/bohr**3) (kbar) P= -0.31
-0.00000211 0.00000000 0.00000000 -0.31 0.00 0.00
0.00000000 -0.00000211 0.00000000 0.00 -0.31 0.00
0.00000000 0.00000000 -0.00000211 0.00 0.00 -0.31
Writing output data file pwscf.save
init_run : 1.08s CPU 1.10s WALL ( 2 calls)
electrons : 5.58s CPU 5.69s WALL ( 4 calls)
update_pot : 1.15s CPU 1.16s WALL ( 3 calls)
forces : 0.71s CPU 0.71s WALL ( 4 calls)
stress : 1.41s CPU 1.41s WALL ( 4 calls)
Called by init_run:
wfcinit : 0.10s CPU 0.10s WALL ( 2 calls)
potinit : 0.36s CPU 0.37s WALL ( 2 calls)
Called by electrons:
c_bands : 2.58s CPU 2.60s WALL ( 18 calls)
sum_band : 0.56s CPU 0.56s WALL ( 18 calls)
v_of_rho : 0.23s CPU 0.23s WALL ( 20 calls)
newd : 0.09s CPU 0.09s WALL ( 20 calls)
mix_rho : 0.12s CPU 0.12s WALL ( 18 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.08s WALL ( 460 calls)
cegterg : 2.48s CPU 2.50s WALL ( 180 calls)
Called by *egterg:
h_psi : 2.20s CPU 2.22s WALL ( 613 calls)
s_psi : 0.04s CPU 0.04s WALL ( 613 calls)
g_psi : 0.05s CPU 0.05s WALL ( 413 calls)
cdiaghg : 0.10s CPU 0.10s WALL ( 543 calls)
Called by h_psi:
add_vuspsi : 0.05s CPU 0.04s WALL ( 613 calls)
General routines
calbec : 0.08s CPU 0.07s WALL ( 873 calls)
fft : 0.15s CPU 0.16s WALL ( 368 calls)
fftw : 2.26s CPU 2.30s WALL ( 9414 calls)
davcio : 0.00s CPU 0.02s WALL ( 640 calls)
PAW routines
PAW_pot : 2.76s CPU 2.85s WALL ( 20 calls)
PAW_ddot : 0.11s CPU 0.11s WALL ( 62 calls)
PAW_symme : 0.00s CPU 0.00s WALL ( 35 calls)
PWSCF : 10.49s CPU 11.03s WALL
This run was terminated on: 7:47:37 25Mar2011
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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