[Pw_forum] Disagreement in vc-relax results between orthogonal and non-orthogonal cell
Sungkwang Mun
sm655 at msstate.edu
Mon Feb 29 18:58:45 CET 2016
Hello Quantum Espresso users,
I have a question about the disagreement in vc-relax results between
orthogonal and non-orthogonal cell. I am working on carbon structure to
get the basic properties such as energy and lattice constant using
'C.pbe-rrkjus.UPF' pseudo poential. The diamond calculations using
orthogonal (ibrav = 1) and non-orthogonal operations (ibrav = 2) agree
each other, but FCC, BCC and HCP do not.
For example, the input script of FCC variable cell relaxation using
ibrav = 2 (non-orthogonal structure) are attached below.
&control
pseudo_dir='../'
calculation='vc-relax'
tstress=.true.
/
&system
ibrav= 2, celldm(1) = 6.04709, nat= 1, ntyp= 1,
ecutwfc = 50,
ecutrho = 400,
/
&electrons
/
&ions
/
&cell
/
ATOMIC_SPECIES
C 12.0106 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS crystal
C 0 0 0
K_POINTS automatic
7 7 7 1 1 1
The results using the script is listed below. (Energy and lattice
constant is converted to eV and Å, receptively.)
******** C (FCC-min) *********
Quantum espresso, C.pbe-rrkjus.UPF
k-point: 7, energy cutoff (Rad): 50
Total energy(eV); -148.951
Energy/atom(eV); -148.951
Pressure(Bar): 0.75
lattice const(Å): 3.50449
Stress tensor(Kbar)
0.750 -0.000 0.000
-0.000 0.750 -0.000
0.000 -0.000 0.750
Next input and output using ibrav = 1 (orthogonal structure) are
attached below.
&control
pseudo_dir='../'
calculation='vc-relax'
tstress=.true.
/
&system
ibrav= 1, celldm(1) = 6.04709, nat= 4, ntyp= 1,
ecutwfc = 50,
ecutrho = 400,
/
&electrons
/
&ions
/
&cell
/
ATOMIC_SPECIES
C 12.0106 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS crystal
C 0 0 0
C 0.5 0.5 0
C 0 0.5 0.5
C 0.5 0 0.5
K_POINTS automatic
7 7 7 1 1 1
******** C (FCC) *********
Quantum espresso, C.pbe-rrkjus.UPF
k-point: 7, energy cutoff (Rad): 50
Total energy(eV); -601.511
Energy/atom(eV); -150.378
Pressure(Bar): -0.74
lattice const(Å): 3.09758
Stress tensor(Kbar)
-0.740 0.000 0.000
0.000 -0.740 0.000
0.000 0.000 -0.740
As seen, the energy of orthogonal structure is 2 eV lower than the
non-orthogonal structure. Also, the difference of lattice constant is
~0.4 Å.
I checked the initial and final crystal structure using Xcrysden, and
both look fine.
Could you please tell me what I am missing here?
As a reference, I attached the input scripts and output log files in
this email.
Thank you very much,
Sungkwang Mun
Postdoctoral Associate
Center for Advanced Vehicular Systems
Mississippi State University
-------------- next part --------------
&control
pseudo_dir='../'
calculation='vc-relax'
tstress=.true.
/
&system
ibrav= 2, celldm(1) = 6.04709, nat= 1, ntyp= 1,
ecutwfc = 50,
ecutrho = 400,
/
&electrons
/
&ions
/
&cell
/
ATOMIC_SPECIES
C 12.0106 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS crystal
C 0 0 0
K_POINTS automatic
7 7 7 1 1 1
-------------- next part --------------
Program PWSCF v.5.2.1 (svn rev. 11758) starts on 26Feb2016 at 15:34:37
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/quote
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from C_FCC-min_pbe-rrkjus_7_50_a_3.2.in
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
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 124 63 22 1845 666 152
Max 125 64 23 1849 681 153
Sum 499 253 91 7391 2685 609
bravais-lattice index = 2
lattice parameter (alat) = 6.0471 a.u.
unit-cell volume = 55.2814 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 4.00
number of Kohn-Sham states= 2
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 400.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
nstep = 50
celldm(1)= 6.047090 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 alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for C read from file:
../C.pbe-rrkjus.UPF
MD5 check sum: 00fb224312de0c5b6853bd333518df6f
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 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
C 4.00 12.01060 C ( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 44
cart. coord. in units 2pi/alat
k( 1) = ( -0.0714286 0.0714286 0.0714286), wk = 0.0116618
k( 2) = ( -0.2142857 0.2142857 -0.0714286), wk = 0.0349854
k( 3) = ( -0.3571429 0.3571429 -0.2142857), wk = 0.0349854
k( 4) = ( 0.5000000 -0.5000000 0.6428571), wk = 0.0349854
k( 5) = ( 0.3571429 -0.3571429 0.5000000), wk = 0.0349854
k( 6) = ( 0.2142857 -0.2142857 0.3571429), wk = 0.0349854
k( 7) = ( 0.0714286 -0.0714286 0.2142857), wk = 0.0349854
k( 8) = ( -0.0714286 0.3571429 0.0714286), wk = 0.0349854
k( 9) = ( -0.2142857 0.5000000 -0.0714286), wk = 0.0699708
k( 10) = ( 0.6428571 -0.3571429 0.7857143), wk = 0.0699708
k( 11) = ( 0.5000000 -0.2142857 0.6428571), wk = 0.0699708
k( 12) = ( 0.3571429 -0.0714286 0.5000000), wk = 0.0699708
k( 13) = ( 0.2142857 0.0714286 0.3571429), wk = 0.0699708
k( 14) = ( -0.0714286 0.6428571 0.0714286), wk = 0.0349854
k( 15) = ( 0.7857143 -0.2142857 0.9285714), wk = 0.0699708
k( 16) = ( 0.6428571 -0.0714286 0.7857143), wk = 0.0699708
k( 17) = ( 0.5000000 0.0714286 0.6428571), wk = 0.0699708
k( 18) = ( 0.3571429 0.2142857 0.5000000), wk = 0.0699708
k( 19) = ( -0.0714286 -1.0714286 0.0714286), wk = 0.0349854
k( 20) = ( -0.2142857 -0.9285714 -0.0714286), wk = 0.0699708
k( 21) = ( -0.3571429 -0.7857143 -0.2142857), wk = 0.0699708
k( 22) = ( -0.5000000 -0.6428571 -0.3571429), wk = 0.0349854
k( 23) = ( -0.0714286 -0.7857143 0.0714286), wk = 0.0349854
k( 24) = ( -0.2142857 -0.6428571 -0.0714286), wk = 0.0699708
k( 25) = ( -0.0714286 -0.5000000 0.0714286), wk = 0.0349854
k( 26) = ( -0.2142857 0.2142857 0.2142857), wk = 0.0116618
k( 27) = ( -0.3571429 0.3571429 0.0714286), wk = 0.0349854
k( 28) = ( 0.5000000 -0.5000000 0.9285714), wk = 0.0349854
k( 29) = ( 0.3571429 -0.3571429 0.7857143), wk = 0.0349854
k( 30) = ( 0.2142857 -0.2142857 0.6428571), wk = 0.0349854
k( 31) = ( -0.2142857 0.5000000 0.2142857), wk = 0.0349854
k( 32) = ( 0.6428571 -0.3571429 1.0714286), wk = 0.0699708
k( 33) = ( 0.5000000 -0.2142857 0.9285714), wk = 0.0699708
k( 34) = ( 0.3571429 -0.0714286 0.7857143), wk = 0.0699708
k( 35) = ( -0.2142857 -1.2142857 0.2142857), wk = 0.0349854
k( 36) = ( -0.3571429 -1.0714286 0.0714286), wk = 0.0699708
k( 37) = ( -0.5000000 -0.9285714 -0.0714286), wk = 0.0349854
k( 38) = ( -0.2142857 -0.9285714 0.2142857), wk = 0.0349854
k( 39) = ( -0.3571429 0.3571429 0.3571429), wk = 0.0116618
k( 40) = ( 0.5000000 -0.5000000 1.2142857), wk = 0.0349854
k( 41) = ( 0.3571429 -0.3571429 1.0714286), wk = 0.0349854
k( 42) = ( -0.3571429 -1.3571429 0.3571429), wk = 0.0349854
k( 43) = ( -0.5000000 -1.2142857 0.2142857), wk = 0.0349854
k( 44) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0058309
Dense grid: 7391 G-vectors FFT dimensions: ( 27, 27, 27)
Smooth grid: 2685 G-vectors FFT dimensions: ( 20, 20, 20)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.00 Mb ( 102, 2)
NL pseudopotentials 0.01 Mb ( 102, 8)
Each V/rho on FFT grid 0.08 Mb ( 5103)
Each G-vector array 0.01 Mb ( 1849)
G-vector shells 0.01 Mb ( 1849)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.01 Mb ( 102, 8)
Each subspace H/S matrix 0.00 Mb ( 8, 8)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 2)
Arrays for rho mixing 0.62 Mb ( 5103, 8)
Initial potential from superposition of free atoms
starting charge 3.99995, renormalised to 4.00000
Starting wfc are 4 randomized atomic wfcs
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.09E-06, avg # of iterations = 3.5
total cpu time spent up to now is 0.4 secs
total energy = -10.93209378 Ry
Harris-Foulkes estimate = -10.93208011 Ry
estimated scf accuracy < 0.00024899 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.22E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
total energy = -10.93211186 Ry
Harris-Foulkes estimate = -10.93210350 Ry
estimated scf accuracy < 0.00001650 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.12E-07, avg # of iterations = 2.2
total cpu time spent up to now is 0.6 secs
End of self-consistent calculation
k =-0.0714 0.0714 0.0714 ( 332 PWs) bands (ev):
-8.3578 15.4456
k =-0.2143 0.2143-0.0714 ( 325 PWs) bands (ev):
-7.3582 13.1605
k =-0.3571 0.3571-0.2143 ( 333 PWs) bands (ev):
-4.8892 7.9340
k = 0.5000-0.5000 0.6429 ( 332 PWs) bands (ev):
-1.1254 2.4841
k = 0.3571-0.3571 0.5000 ( 335 PWs) bands (ev):
-2.4870 4.1997
k = 0.2143-0.2143 0.3571 ( 331 PWs) bands (ev):
-5.8710 9.8020
k = 0.0714-0.0714 0.2143 ( 329 PWs) bands (ev):
-7.8573 14.4659
k =-0.0714 0.3571 0.0714 ( 326 PWs) bands (ev):
-6.8613 13.1816
k =-0.2143 0.5000-0.0714 ( 328 PWs) bands (ev):
-4.8908 10.2486
k = 0.6429-0.3571 0.7857 ( 329 PWs) bands (ev):
-1.5492 5.0333
k = 0.5000-0.2143 0.6429 ( 330 PWs) bands (ev):
-0.2241 3.4010
k = 0.3571-0.0714 0.5000 ( 326 PWs) bands (ev):
-3.9183 8.6088
k = 0.2143 0.0714 0.3571 ( 326 PWs) bands (ev):
-6.3653 11.6825
k =-0.0714 0.6429 0.0714 ( 327 PWs) bands (ev):
-3.4381 10.0156
k = 0.7857-0.2143 0.9286 ( 331 PWs) bands (ev):
-0.6116 7.3301
k = 0.6429-0.0714 0.7857 ( 334 PWs) bands (ev):
2.5729 4.4003
k = 0.5000 0.0714 0.6429 ( 332 PWs) bands (ev):
-0.6324 5.8962
k = 0.3571 0.2143 0.5000 ( 328 PWs) bands (ev):
-3.4364 6.3048
k =-0.0714-1.0714 0.0714 ( 334 PWs) bands (ev):
1.6489 4.5977
k =-0.2143-0.9286-0.0714 ( 329 PWs) bands (ev):
2.0620 4.8749
k =-0.3571-0.7857-0.2143 ( 331 PWs) bands (ev):
0.6687 4.2278
k =-0.5000-0.6429-0.3571 ( 330 PWs) bands (ev):
0.1402 1.7104
k =-0.0714-0.7857 0.0714 ( 325 PWs) bands (ev):
-1.0710 7.5242
k =-0.2143-0.6429-0.0714 ( 327 PWs) bands (ev):
-2.9582 8.9162
k =-0.0714-0.5000 0.0714 ( 327 PWs) bands (ev):
-5.3811 11.7622
k =-0.2143 0.2143 0.2143 ( 320 PWs) bands (ev):
-6.8606 11.5184
k =-0.3571 0.3571 0.0714 ( 328 PWs) bands (ev):
-5.3794 10.0841
k = 0.5000-0.5000 0.9286 ( 333 PWs) bands (ev):
-2.4837 7.1041
k = 0.3571-0.3571 0.7857 ( 334 PWs) bands (ev):
0.9755 2.6811
k = 0.2143-0.2143 0.6429 ( 327 PWs) bands (ev):
-2.4827 6.9847
k =-0.2143 0.5000 0.2143 ( 330 PWs) bands (ev):
-4.4029 8.2525
k = 0.6429-0.3571 1.0714 ( 329 PWs) bands (ev):
-2.0112 7.3811
k = 0.5000-0.2143 0.9286 ( 333 PWs) bands (ev):
1.5085 5.1233
k = 0.3571-0.0714 0.7857 ( 335 PWs) bands (ev):
0.2804 6.4120
k =-0.2143-1.2143 0.2143 ( 330 PWs) bands (ev):
-0.1649 6.0025
k =-0.3571-1.0714 0.0714 ( 331 PWs) bands (ev):
2.7863 5.2343
k =-0.5000-0.9286-0.0714 ( 330 PWs) bands (ev):
3.3037 5.2429
k =-0.2143-0.9286 0.2143 ( 333 PWs) bands (ev):
2.4047 4.8354
k =-0.3571 0.3571 0.3571 ( 332 PWs) bands (ev):
-3.9173 5.9093
k = 0.5000-0.5000 1.2143 ( 332 PWs) bands (ev):
-2.0171 4.6363
k = 0.3571-0.3571 1.0714 ( 335 PWs) bands (ev):
1.0732 4.7431
k =-0.3571-1.3571 0.3571 ( 333 PWs) bands (ev):
-0.6709 2.9381
k =-0.5000-1.2143 0.2143 ( 328 PWs) bands (ev):
1.3869 3.1551
k = 0.5000-0.5000-0.5000 ( 332 PWs) bands (ev):
-0.2824 1.2126
highest occupied level (ev): 15.4456
! total energy = -10.93211640 Ry
Harris-Foulkes estimate = -10.93211628 Ry
estimated scf accuracy < 0.00000027 Ry
The total energy is the sum of the following terms:
one-electron contribution = 3.83477214 Ry
hartree contribution = 0.51219164 Ry
xc contribution = -3.14799015 Ry
ewald contribution = -12.13109003 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 308.86
0.00209957 0.00000000 0.00000000 308.86 0.00 0.00
0.00000000 0.00209957 -0.00000000 0.00 308.86 -0.00
0.00000000 -0.00000000 0.00209957 0.00 -0.00 308.86
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -10.9321163970 Ry
new trust radius = 0.0780531906 bohr
new conv_thr = 0.0000010000 Ry
new unit-cell volume = 64.45141 a.u.^3 ( 9.55071 Ang^3 )
CELL_PARAMETERS (alat= 6.04709000)
-0.526244664 -0.000000000 0.526244664
0.000000000 0.526244664 0.526244664
-0.526244664 0.526244664 -0.000000000
ATOMIC_POSITIONS (crystal)
C 0.000000000 0.000000000 0.000000000
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 4.56910, renormalised to 4.00000
total cpu time spent up to now is 1.1 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.5
total cpu time spent up to now is 1.3 secs
total energy = -10.93855513 Ry
Harris-Foulkes estimate = -11.33897845 Ry
estimated scf accuracy < 0.00222621 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.57E-05, avg # of iterations = 3.1
total cpu time spent up to now is 1.4 secs
total energy = -10.94492079 Ry
Harris-Foulkes estimate = -10.94560047 Ry
estimated scf accuracy < 0.00226730 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.57E-05, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
total energy = -10.94466726 Ry
Harris-Foulkes estimate = -10.94497624 Ry
estimated scf accuracy < 0.00070379 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.76E-05, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
total energy = -10.94469614 Ry
Harris-Foulkes estimate = -10.94471201 Ry
estimated scf accuracy < 0.00003079 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.70E-07, avg # of iterations = 2.7
total cpu time spent up to now is 1.6 secs
End of self-consistent calculation
k =-0.0679 0.0679 0.0679 ( 332 PWs) bands (ev):
-8.7710 12.3847
k =-0.2036 0.2036-0.0679 ( 325 PWs) bands (ev):
-7.8801 10.3847
k =-0.3393 0.3393-0.2036 ( 333 PWs) bands (ev):
-5.6954 5.8707
k = 0.4751-0.4751 0.6108 ( 332 PWs) bands (ev):
-2.5286 1.2637
k = 0.3393-0.3393 0.4751 ( 335 PWs) bands (ev):
-3.6211 2.6591
k = 0.2036-0.2036 0.3393 ( 331 PWs) bands (ev):
-6.5604 7.4887
k = 0.0679-0.0679 0.2036 ( 329 PWs) bands (ev):
-8.3245 11.5245
k =-0.0679 0.3393 0.0679 ( 326 PWs) bands (ev):
-7.4373 10.3754
k =-0.2036 0.4751-0.0679 ( 328 PWs) bands (ev):
-5.6913 7.7927
k = 0.6108-0.3393 0.7465 ( 329 PWs) bands (ev):
-2.8028 3.3784
k = 0.4751-0.2036 0.6108 ( 330 PWs) bands (ev):
-1.7554 2.0809
k = 0.3393-0.0679 0.4751 ( 326 PWs) bands (ev):
-4.8397 6.4008
k = 0.2036 0.0679 0.3393 ( 326 PWs) bands (ev):
-6.9974 9.0808
k =-0.0679 0.6108 0.0679 ( 327 PWs) bands (ev):
-4.4050 7.3894
k = 0.7465-0.2036 0.8823 ( 331 PWs) bands (ev):
-1.9513 5.0504
k = 0.6108-0.0679 0.7465 ( 334 PWs) bands (ev):
0.3794 3.1522
k = 0.4751 0.0679 0.6108 ( 332 PWs) bands (ev):
-2.0250 4.1346
k = 0.3393 0.2036 0.4751 ( 328 PWs) bands (ev):
-4.4250 4.4590
k =-0.0679-1.0180 0.0679 ( 334 PWs) bands (ev):
-0.0269 2.7750
k =-0.2036-0.8823-0.0679 ( 329 PWs) bands (ev):
0.2538 3.0539
k =-0.3393-0.7465-0.2036 ( 331 PWs) bands (ev):
-0.9891 2.7804
k =-0.4751-0.6108-0.3393 ( 330 PWs) bands (ev):
-1.6504 0.8195
k =-0.0679-0.7465 0.0679 ( 325 PWs) bands (ev):
-2.3316 5.2154
k =-0.2036-0.6108-0.0679 ( 327 PWs) bands (ev):
-3.9902 6.5416
k =-0.0679-0.4751 0.0679 ( 327 PWs) bands (ev):
-6.1225 9.0475
k =-0.2036 0.2036 0.2036 ( 320 PWs) bands (ev):
-7.4378 8.9833
k =-0.3393 0.3393 0.0679 ( 328 PWs) bands (ev):
-6.1254 7.6890
k = 0.4751-0.4751 0.8823 ( 333 PWs) bands (ev):
-3.5957 5.1290
k = 0.3393-0.3393 0.7465 ( 334 PWs) bands (ev):
-0.9255 1.6687
k = 0.2036-0.2036 0.6108 ( 327 PWs) bands (ev):
-3.5846 5.0018
k =-0.2036 0.4751 0.2036 ( 330 PWs) bands (ev):
-5.2646 6.1281
k = 0.6108-0.3393 1.0180 ( 329 PWs) bands (ev):
-3.1791 5.3181
k = 0.4751-0.2036 0.8823 ( 333 PWs) bands (ev):
-0.3151 3.5898
k = 0.3393-0.0679 0.7465 ( 335 PWs) bands (ev):
-1.2327 4.4396
k =-0.2036-1.1537 0.2036 ( 330 PWs) bands (ev):
-1.5982 4.1039
k =-0.3393-1.0180 0.0679 ( 331 PWs) bands (ev):
0.6862 3.5287
k =-0.4751-0.8823-0.0679 ( 330 PWs) bands (ev):
0.9267 3.8839
k =-0.2036-0.8823 0.2036 ( 333 PWs) bands (ev):
0.4178 3.1545
k =-0.3393 0.3393 0.3393 ( 332 PWs) bands (ev):
-4.8482 4.1203
k = 0.4751-0.4751 1.1537 ( 332 PWs) bands (ev):
-3.2129 3.0446
k = 0.3393-0.3393 1.0180 ( 335 PWs) bands (ev):
-0.6814 3.2889
k =-0.3393-1.2895 0.3393 ( 333 PWs) bands (ev):
-2.1352 1.6650
k =-0.4751-1.1537 0.2036 ( 328 PWs) bands (ev):
-0.5742 2.0823
k = 0.4751-0.4751-0.4751 ( 332 PWs) bands (ev):
-2.0221 0.3826
highest occupied level (ev): 12.3847
! total energy = -10.94470857 Ry
Harris-Foulkes estimate = -10.94470888 Ry
estimated scf accuracy < 0.00000064 Ry
The total energy is the sum of the following terms:
one-electron contribution = 3.02472528 Ry
hartree contribution = 0.62807942 Ry
xc contribution = -3.07142014 Ry
ewald contribution = -11.52609314 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 109.36
0.00074340 0.00000000 -0.00000000 109.36 0.00 -0.00
0.00000000 0.00074340 0.00000000 0.00 109.36 0.00
-0.00000000 0.00000000 0.00074340 -0.00 0.00 109.36
number of scf cycles = 2
number of bfgs steps = 1
enthalpy old = -10.9321163970 Ry
enthalpy new = -10.9447085684 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0516752232 bohr
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 70.87669 a.u.^3 ( 10.50284 Ang^3 )
CELL_PARAMETERS (alat= 6.04709000)
-0.543181172 -0.000000000 0.543181172
0.000000000 0.543181172 0.543181172
-0.543181172 0.543181172 -0.000000000
ATOMIC_POSITIONS (crystal)
C 0.000000000 0.000000000 0.000000000
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 4.36261, renormalised to 4.00000
total cpu time spent up to now is 2.2 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.7
total cpu time spent up to now is 2.3 secs
total energy = -10.94421169 Ry
Harris-Foulkes estimate = -11.17775954 Ry
estimated scf accuracy < 0.00155246 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.88E-05, avg # of iterations = 2.7
total cpu time spent up to now is 2.4 secs
total energy = -10.94751447 Ry
Harris-Foulkes estimate = -10.94788978 Ry
estimated scf accuracy < 0.00114845 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.87E-05, avg # of iterations = 1.0
total cpu time spent up to now is 2.5 secs
total energy = -10.94742593 Ry
Harris-Foulkes estimate = -10.94755268 Ry
estimated scf accuracy < 0.00030233 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.56E-06, avg # of iterations = 1.0
total cpu time spent up to now is 2.5 secs
total energy = -10.94743154 Ry
Harris-Foulkes estimate = -10.94744436 Ry
estimated scf accuracy < 0.00002434 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.08E-07, avg # of iterations = 2.7
total cpu time spent up to now is 2.6 secs
total energy = -10.94743931 Ry
Harris-Foulkes estimate = -10.94743936 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.79E-09, avg # of iterations = 2.6
total cpu time spent up to now is 2.7 secs
total energy = -10.94743948 Ry
Harris-Foulkes estimate = -10.94743953 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.03E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.8 secs
End of self-consistent calculation
k =-0.0658 0.0658 0.0658 ( 332 PWs) bands (ev):
-9.0113 10.6726
k =-0.1973 0.1973-0.0658 ( 325 PWs) bands (ev):
-8.1859 8.8289
k =-0.3288 0.3288-0.1973 ( 333 PWs) bands (ev):
-6.1754 4.7202
k = 0.4603-0.4603 0.5918 ( 332 PWs) bands (ev):
-3.3802 0.6217
k = 0.3288-0.3288 0.4603 ( 335 PWs) bands (ev):
-4.3082 1.8241
k = 0.1973-0.1973 0.3288 ( 331 PWs) bands (ev):
-6.9684 6.1931
k = 0.0658-0.0658 0.1973 ( 329 PWs) bands (ev):
-8.5974 9.8759
k =-0.0658 0.3288 0.0658 ( 326 PWs) bands (ev):
-7.7760 8.7963
k =-0.1973 0.4603-0.0658 ( 328 PWs) bands (ev):
-6.1673 6.4142
k = 0.5918-0.3288 0.7233 ( 329 PWs) bands (ev):
-3.5646 2.4757
k = 0.4603-0.1973 0.5918 ( 330 PWs) bands (ev):
-2.6844 1.3771
k = 0.3288-0.0658 0.4603 ( 326 PWs) bands (ev):
-5.3908 5.1623
k = 0.1973 0.0658 0.3288 ( 326 PWs) bands (ev):
-7.3703 7.6206
k =-0.0658 0.5918 0.0658 ( 327 PWs) bands (ev):
-4.9845 5.9470
k = 0.7233-0.1973 0.8548 ( 331 PWs) bands (ev):
-2.7727 3.8350
k = 0.5918-0.0658 0.7233 ( 334 PWs) bands (ev):
-0.8973 2.4442
k = 0.4603 0.0658 0.5918 ( 332 PWs) bands (ev):
-2.8734 3.1607
k = 0.3288 0.1973 0.4603 ( 328 PWs) bands (ev):
-5.0189 3.4375
k =-0.0658-0.9863 0.0658 ( 334 PWs) bands (ev):
-1.1178 1.8855
k =-0.1973-0.8548-0.0658 ( 329 PWs) bands (ev):
-0.9084 2.1679
k =-0.3288-0.7233-0.1973 ( 331 PWs) bands (ev):
-2.0010 2.0067
k =-0.4603-0.5918-0.3288 ( 330 PWs) bands (ev):
-2.6751 0.3147
k =-0.0658-0.7233 0.0658 ( 325 PWs) bands (ev):
-3.1024 3.9748
k =-0.1973-0.5918-0.0658 ( 327 PWs) bands (ev):
-4.6105 5.2227
k =-0.0658-0.4603 0.0658 ( 327 PWs) bands (ev):
-6.5621 7.5225
k =-0.1973 0.1973 0.1973 ( 320 PWs) bands (ev):
-7.7774 7.5621
k =-0.3288 0.3288 0.0658 ( 328 PWs) bands (ev):
-6.5679 6.3449
k = 0.4603-0.4603 0.8548 ( 333 PWs) bands (ev):
-4.2661 4.0246
k = 0.3288-0.3288 0.7233 ( 334 PWs) bands (ev):
-2.0223 1.0942
k = 0.1973-0.1973 0.5918 ( 327 PWs) bands (ev):
-4.2495 3.9015
k =-0.1973 0.4603 0.1973 ( 330 PWs) bands (ev):
-5.7787 4.9411
k = 0.5918-0.3288 0.9863 ( 329 PWs) bands (ev):
-3.8854 4.1680
k = 0.4603-0.1973 0.8548 ( 333 PWs) bands (ev):
-1.4252 2.7561
k = 0.3288-0.0658 0.7233 ( 335 PWs) bands (ev):
-2.1635 3.3726
k =-0.1973-1.1178 0.1973 ( 330 PWs) bands (ev):
-2.4792 3.0771
k =-0.3288-0.9863 0.0658 ( 331 PWs) bands (ev):
-0.6047 2.6762
k =-0.4603-0.8548-0.0658 ( 330 PWs) bands (ev):
-0.4484 3.1119
k =-0.1973-0.8548 0.1973 ( 333 PWs) bands (ev):
-0.8190 2.3229
k =-0.3288 0.3288 0.3288 ( 332 PWs) bands (ev):
-5.4065 3.1332
k = 0.4603-0.4603 1.1178 ( 332 PWs) bands (ev):
-3.9380 2.1781
k = 0.3288-0.3288 0.9863 ( 335 PWs) bands (ev):
-1.7454 2.4952
k =-0.3288-1.2493 0.3288 ( 333 PWs) bands (ev):
-3.0242 0.9912
k =-0.4603-1.1178 0.1973 ( 328 PWs) bands (ev):
-1.7100 1.4732
k = 0.4603-0.4603-0.4603 ( 332 PWs) bands (ev):
-3.0136 -0.0873
highest occupied level (ev): 10.6726
! total energy = -10.94743949 Ry
Harris-Foulkes estimate = -10.94743949 Ry
estimated scf accuracy < 4.4E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.54220626 Ry
hartree contribution = 0.70603892 Ry
xc contribution = -3.02897765 Ry
ewald contribution = -11.16670703 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 19.64
0.00013348 -0.00000000 -0.00000000 19.64 -0.00 -0.00
-0.00000000 0.00013348 0.00000000 -0.00 19.64 0.00
-0.00000000 0.00000000 0.00013348 -0.00 0.00 19.64
number of scf cycles = 3
number of bfgs steps = 2
enthalpy old = -10.9447085684 Ry
enthalpy new = -10.9474394928 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0124184806 bohr
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 72.45652 a.u.^3 ( 10.73695 Ang^3 )
CELL_PARAMETERS (alat= 6.04709000)
-0.547187362 -0.000000000 0.547187362
0.000000000 0.547187362 0.547187362
-0.547187362 0.547187362 -0.000000000
ATOMIC_POSITIONS (crystal)
C 0.000000000 0.000000000 0.000000000
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 4.08721, renormalised to 4.00000
total cpu time spent up to now is 3.4 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.5
total cpu time spent up to now is 3.5 secs
total energy = -10.94734397 Ry
Harris-Foulkes estimate = -11.00158585 Ry
estimated scf accuracy < 0.00012775 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.19E-06, avg # of iterations = 2.4
total cpu time spent up to now is 3.6 secs
total energy = -10.94755488 Ry
Harris-Foulkes estimate = -10.94757830 Ry
estimated scf accuracy < 0.00006725 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.68E-06, avg # of iterations = 1.0
total cpu time spent up to now is 3.6 secs
total energy = -10.94755173 Ry
Harris-Foulkes estimate = -10.94755782 Ry
estimated scf accuracy < 0.00001481 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.70E-07, avg # of iterations = 1.3
total cpu time spent up to now is 3.7 secs
total energy = -10.94755220 Ry
Harris-Foulkes estimate = -10.94755299 Ry
estimated scf accuracy < 0.00000147 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.68E-08, avg # of iterations = 2.7
total cpu time spent up to now is 3.8 secs
total energy = -10.94755277 Ry
Harris-Foulkes estimate = -10.94755280 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.41E-09, avg # of iterations = 2.4
total cpu time spent up to now is 3.8 secs
End of self-consistent calculation
k =-0.0653 0.0653 0.0653 ( 332 PWs) bands (ev):
-9.0647 10.2963
k =-0.1958 0.1958-0.0653 ( 325 PWs) bands (ev):
-8.2544 8.4868
k =-0.3263 0.3263-0.1958 ( 333 PWs) bands (ev):
-6.2840 4.4681
k = 0.4569-0.4569 0.5874 ( 332 PWs) bands (ev):
-3.5735 0.4843
k = 0.3263-0.3263 0.4569 ( 335 PWs) bands (ev):
-4.4648 1.6438
k = 0.1958-0.1958 0.3263 ( 331 PWs) bands (ev):
-7.0604 5.9084
k = 0.0653-0.0653 0.1958 ( 329 PWs) bands (ev):
-8.6582 9.5133
k =-0.0653 0.3263 0.0653 ( 326 PWs) bands (ev):
-7.8520 8.4486
k =-0.1958 0.4569-0.0653 ( 328 PWs) bands (ev):
-6.2749 6.1115
k = 0.5874-0.3263 0.7180 ( 329 PWs) bands (ev):
-3.7386 2.2803
k = 0.4569-0.1958 0.5874 ( 330 PWs) bands (ev):
-2.8954 1.2256
k = 0.3263-0.0653 0.4569 ( 326 PWs) bands (ev):
-5.5157 4.8907
k = 0.1958 0.0653 0.3263 ( 326 PWs) bands (ev):
-7.4541 7.2996
k =-0.0653 0.5874 0.0653 ( 327 PWs) bands (ev):
-5.1161 5.6335
k = 0.7180-0.1958 0.8485 ( 331 PWs) bands (ev):
-2.9613 3.5750
k = 0.5874-0.0653 0.7180 ( 334 PWs) bands (ev):
-1.1819 2.2878
k = 0.4569 0.0653 0.5874 ( 332 PWs) bands (ev):
-3.0672 2.9491
k = 0.3263 0.1958 0.4569 ( 328 PWs) bands (ev):
-5.1538 3.2147
k =-0.0653-0.9790 0.0653 ( 334 PWs) bands (ev):
-1.3710 1.7015
k =-0.1958-0.8485-0.0653 ( 329 PWs) bands (ev):
-1.1758 1.9837
k =-0.3263-0.7180-0.1958 ( 331 PWs) bands (ev):
-2.2313 1.8400
k =-0.4569-0.5874-0.3263 ( 330 PWs) bands (ev):
-2.9027 0.2034
k =-0.0653-0.7180 0.0653 ( 325 PWs) bands (ev):
-3.2792 3.7084
k =-0.1958-0.5874-0.0653 ( 327 PWs) bands (ev):
-4.7517 4.9351
k =-0.0653-0.4569 0.0653 ( 327 PWs) bands (ev):
-6.6613 7.1877
k =-0.1958 0.1958 0.1958 ( 320 PWs) bands (ev):
-7.8536 7.2496
k =-0.3263 0.3263 0.0653 ( 328 PWs) bands (ev):
-6.6678 6.0496
k = 0.4569-0.4569 0.8485 ( 333 PWs) bands (ev):
-4.4188 3.7831
k = 0.3263-0.3263 0.7180 ( 334 PWs) bands (ev):
-2.2667 0.9675
k = 0.1958-0.1958 0.5874 ( 327 PWs) bands (ev):
-4.4011 3.6614
k =-0.1958 0.4569 0.1958 ( 330 PWs) bands (ev):
-5.8952 4.6809
k = 0.5874-0.3263 0.9790 ( 329 PWs) bands (ev):
-4.0465 3.9171
k = 0.4569-0.1958 0.8485 ( 333 PWs) bands (ev):
-1.6772 2.5754
k = 0.3263-0.0653 0.7180 ( 335 PWs) bands (ev):
-2.3770 3.1436
k =-0.1958-1.1096 0.1958 ( 330 PWs) bands (ev):
-2.6814 2.8564
k =-0.3263-0.9790 0.0653 ( 331 PWs) bands (ev):
-0.8959 2.4952
k =-0.4569-0.8485-0.0653 ( 330 PWs) bands (ev):
-0.7536 2.9412
k =-0.1958-0.8485 0.1958 ( 333 PWs) bands (ev):
-1.0993 2.1472
k =-0.3263 0.3263 0.3263 ( 332 PWs) bands (ev):
-5.5333 2.9181
k = 0.4569-0.4569 1.1096 ( 332 PWs) bands (ev):
-4.1033 1.9907
k = 0.3263-0.3263 0.9790 ( 335 PWs) bands (ev):
-1.9868 2.3228
k =-0.3263-1.2401 0.3263 ( 333 PWs) bands (ev):
-3.2261 0.8467
k =-0.4569-1.1096 0.1958 ( 328 PWs) bands (ev):
-1.9635 1.3386
k = 0.4569-0.4569-0.4569 ( 332 PWs) bands (ev):
-3.2335 -0.1907
highest occupied level (ev): 10.2963
! total energy = -10.94755279 Ry
Harris-Foulkes estimate = -10.94755279 Ry
estimated scf accuracy < 3.5E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.43231269 Ry
hartree contribution = 0.72468428 Ry
xc contribution = -3.01959891 Ry
ewald contribution = -11.08495086 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 1.72
0.00001166 -0.00000000 0.00000000 1.72 -0.00 0.00
-0.00000000 0.00001166 -0.00000000 -0.00 1.72 -0.00
0.00000000 -0.00000000 0.00001166 0.00 -0.00 1.72
number of scf cycles = 4
number of bfgs steps = 3
enthalpy old = -10.9474394928 Ry
enthalpy new = -10.9475527937 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0012127671 bohr
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 72.61148 a.u.^3 ( 10.75991 Ang^3 )
CELL_PARAMETERS (alat= 6.04709000)
-0.547577164 -0.000000000 0.547577164
0.000000000 0.547577164 0.547577164
-0.547577164 0.547577164 -0.000000000
ATOMIC_POSITIONS (crystal)
C 0.000000000 0.000000000 0.000000000
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 4.00854, renormalised to 4.00000
total cpu time spent up to now is 4.4 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 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 = 3.34E-08, avg # of iterations = 1.0
total cpu time spent up to now is 4.5 secs
total energy = -10.94755159 Ry
Harris-Foulkes estimate = -10.95282556 Ry
estimated scf accuracy < 0.00000136 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.40E-08, avg # of iterations = 2.8
total cpu time spent up to now is 4.6 secs
total energy = -10.94755378 Ry
Harris-Foulkes estimate = -10.94755402 Ry
estimated scf accuracy < 0.00000068 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.70E-08, avg # of iterations = 1.1
total cpu time spent up to now is 4.7 secs
total energy = -10.94755375 Ry
Harris-Foulkes estimate = -10.94755381 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.70E-09, avg # of iterations = 1.1
total cpu time spent up to now is 4.7 secs
total energy = -10.94755375 Ry
Harris-Foulkes estimate = -10.94755376 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.90E-10, avg # of iterations = 2.5
total cpu time spent up to now is 4.8 secs
End of self-consistent calculation
k =-0.0652 0.0652 0.0652 ( 332 PWs) bands (ev):
-9.0698 10.2602
k =-0.1957 0.1957-0.0652 ( 325 PWs) bands (ev):
-8.2610 8.4540
k =-0.3261 0.3261-0.1957 ( 333 PWs) bands (ev):
-6.2945 4.4439
k = 0.4566-0.4566 0.5870 ( 332 PWs) bands (ev):
-3.5921 0.4712
k = 0.3261-0.3261 0.4566 ( 335 PWs) bands (ev):
-4.4800 1.6265
k = 0.1957-0.1957 0.3261 ( 331 PWs) bands (ev):
-7.0692 5.8811
k = 0.0652-0.0652 0.1957 ( 329 PWs) bands (ev):
-8.6641 9.4786
k =-0.0652 0.3261 0.0652 ( 326 PWs) bands (ev):
-7.8593 8.4153
k =-0.1957 0.4566-0.0652 ( 328 PWs) bands (ev):
-6.2853 6.0825
k = 0.5870-0.3261 0.7174 ( 329 PWs) bands (ev):
-3.7554 2.2616
k = 0.4566-0.1957 0.5870 ( 330 PWs) bands (ev):
-2.9158 1.2111
k = 0.3261-0.0652 0.4566 ( 326 PWs) bands (ev):
-5.5278 4.8646
k = 0.1957 0.0652 0.3261 ( 326 PWs) bands (ev):
-7.4622 7.2688
k =-0.0652 0.5870 0.0652 ( 327 PWs) bands (ev):
-5.1289 5.6035
k = 0.7174-0.1957 0.8479 ( 331 PWs) bands (ev):
-2.9796 3.5502
k = 0.5870-0.0652 0.7174 ( 334 PWs) bands (ev):
-1.2092 2.2728
k = 0.4566 0.0652 0.5870 ( 332 PWs) bands (ev):
-3.0860 2.9288
k = 0.3261 0.1957 0.4566 ( 328 PWs) bands (ev):
-5.1669 3.1934
k =-0.0652-0.9783 0.0652 ( 334 PWs) bands (ev):
-1.3955 1.6841
k =-0.1957-0.8479-0.0652 ( 329 PWs) bands (ev):
-1.2017 1.9662
k =-0.3261-0.7174-0.1957 ( 331 PWs) bands (ev):
-2.2535 1.8241
k =-0.4566-0.5870-0.3261 ( 330 PWs) bands (ev):
-2.9246 0.1927
k =-0.0652-0.7174 0.0652 ( 325 PWs) bands (ev):
-3.2963 3.6830
k =-0.1957-0.5870-0.0652 ( 327 PWs) bands (ev):
-4.7653 4.9075
k =-0.0652-0.4566 0.0652 ( 327 PWs) bands (ev):
-6.6709 7.1556
k =-0.1957 0.1957 0.1957 ( 320 PWs) bands (ev):
-7.8609 7.2196
k =-0.3261 0.3261 0.0652 ( 328 PWs) bands (ev):
-6.6775 6.0212
k = 0.4566-0.4566 0.8479 ( 333 PWs) bands (ev):
-4.4336 3.7600
k = 0.3261-0.3261 0.7174 ( 334 PWs) bands (ev):
-2.2902 0.9553
k = 0.1957-0.1957 0.5870 ( 327 PWs) bands (ev):
-4.4157 3.6385
k =-0.1957 0.4566 0.1957 ( 330 PWs) bands (ev):
-5.9064 4.6560
k = 0.5870-0.3261 0.9783 ( 329 PWs) bands (ev):
-4.0621 3.8931
k = 0.4566-0.1957 0.8479 ( 333 PWs) bands (ev):
-1.7016 2.5581
k = 0.3261-0.0652 0.7174 ( 335 PWs) bands (ev):
-2.3977 3.1217
k =-0.1957-1.1088 0.1957 ( 330 PWs) bands (ev):
-2.7010 2.8353
k =-0.3261-0.9783 0.0652 ( 331 PWs) bands (ev):
-0.9240 2.4779
k =-0.4566-0.8479-0.0652 ( 330 PWs) bands (ev):
-0.7829 2.9248
k =-0.1957-0.8479 0.1957 ( 333 PWs) bands (ev):
-1.1264 2.1305
k =-0.3261 0.3261 0.3261 ( 332 PWs) bands (ev):
-5.5455 2.8975
k = 0.4566-0.4566 1.1088 ( 332 PWs) bands (ev):
-4.1193 1.9728
k = 0.3261-0.3261 0.9783 ( 335 PWs) bands (ev):
-2.0101 2.3063
k =-0.3261-1.2392 0.3261 ( 333 PWs) bands (ev):
-3.2456 0.8329
k =-0.4566-1.1088 0.1957 ( 328 PWs) bands (ev):
-1.9878 1.3257
k = 0.4566-0.4566-0.4566 ( 332 PWs) bands (ev):
-3.2547 -0.2007
highest occupied level (ev): 10.2602
! total energy = -10.94755375 Ry
Harris-Foulkes estimate = -10.94755376 Ry
estimated scf accuracy < 4.5E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.42170228 Ry
hartree contribution = 0.72650369 Ry
xc contribution = -3.01869989 Ry
ewald contribution = -11.07705984 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 0.04
0.00000029 0.00000000 0.00000000 0.04 0.00 0.00
0.00000000 0.00000029 0.00000000 0.00 0.04 0.00
0.00000000 0.00000000 0.00000029 0.00 0.00 0.04
bfgs converged in 5 scf cycles and 4 bfgs steps
(criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01)
End of BFGS Geometry Optimization
Final enthalpy = -10.9475537549 Ry
Begin final coordinates
new unit-cell volume = 72.61148 a.u.^3 ( 10.75991 Ang^3 )
CELL_PARAMETERS (alat= 6.04709000)
-0.547577164 -0.000000000 0.547577164
0.000000000 0.547577164 0.547577164
-0.547577164 0.547577164 -0.000000000
ATOMIC_POSITIONS (crystal)
C 0.000000000 0.000000000 0.000000000
End final coordinates
A final scf calculation at the relaxed structure.
The G-vectors are recalculated for the final unit cell
Results may differ from those at the preceding step.
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 148 75 27 2458 867 181
Max 149 76 28 2462 876 182
Sum 595 301 109 9841 3479 725
bravais-lattice index = 2
lattice parameter (alat) = 6.0471 a.u.
unit-cell volume = 72.6115 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 4.00
number of Kohn-Sham states= 2
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 400.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
celldm(1)= 6.047090 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 alat)
a(1) = ( -0.547577 -0.000000 0.547577 )
a(2) = ( 0.000000 0.547577 0.547577 )
a(3) = ( -0.547577 0.547577 -0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -0.913113 -0.913113 0.913113 )
b(2) = ( 0.913113 0.913113 0.913113 )
b(3) = ( -0.913113 0.913113 -0.913113 )
PseudoPot. # 1 for C read from file:
../C.pbe-rrkjus.UPF
MD5 check sum: 00fb224312de0c5b6853bd333518df6f
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 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
C 4.00 12.01060 C ( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 44
cart. coord. in units 2pi/alat
k( 1) = ( -0.0652224 0.0652224 0.0652224), wk = 0.0116618
k( 2) = ( -0.1956671 0.1956671 -0.0652224), wk = 0.0349854
k( 3) = ( -0.3261119 0.3261119 -0.1956671), wk = 0.0349854
k( 4) = ( 0.4565567 -0.4565567 0.5870014), wk = 0.0349854
k( 5) = ( 0.3261119 -0.3261119 0.4565567), wk = 0.0349854
k( 6) = ( 0.1956671 -0.1956671 0.3261119), wk = 0.0349854
k( 7) = ( 0.0652224 -0.0652224 0.1956671), wk = 0.0349854
k( 8) = ( -0.0652224 0.3261119 0.0652224), wk = 0.0349854
k( 9) = ( -0.1956671 0.4565567 -0.0652224), wk = 0.0699708
k( 10) = ( 0.5870014 -0.3261119 0.7174462), wk = 0.0699708
k( 11) = ( 0.4565567 -0.1956671 0.5870014), wk = 0.0699708
k( 12) = ( 0.3261119 -0.0652224 0.4565567), wk = 0.0699708
k( 13) = ( 0.1956671 0.0652224 0.3261119), wk = 0.0699708
k( 14) = ( -0.0652224 0.5870014 0.0652224), wk = 0.0349854
k( 15) = ( 0.7174462 -0.1956671 0.8478909), wk = 0.0699708
k( 16) = ( 0.5870014 -0.0652224 0.7174462), wk = 0.0699708
k( 17) = ( 0.4565567 0.0652224 0.5870014), wk = 0.0699708
k( 18) = ( 0.3261119 0.1956671 0.4565567), wk = 0.0699708
k( 19) = ( -0.0652224 -0.9783357 0.0652224), wk = 0.0349854
k( 20) = ( -0.1956671 -0.8478909 -0.0652224), wk = 0.0699708
k( 21) = ( -0.3261119 -0.7174462 -0.1956671), wk = 0.0699708
k( 22) = ( -0.4565567 -0.5870014 -0.3261119), wk = 0.0349854
k( 23) = ( -0.0652224 -0.7174462 0.0652224), wk = 0.0349854
k( 24) = ( -0.1956671 -0.5870014 -0.0652224), wk = 0.0699708
k( 25) = ( -0.0652224 -0.4565567 0.0652224), wk = 0.0349854
k( 26) = ( -0.1956671 0.1956671 0.1956671), wk = 0.0116618
k( 27) = ( -0.3261119 0.3261119 0.0652224), wk = 0.0349854
k( 28) = ( 0.4565567 -0.4565567 0.8478909), wk = 0.0349854
k( 29) = ( 0.3261119 -0.3261119 0.7174462), wk = 0.0349854
k( 30) = ( 0.1956671 -0.1956671 0.5870014), wk = 0.0349854
k( 31) = ( -0.1956671 0.4565567 0.1956671), wk = 0.0349854
k( 32) = ( 0.5870014 -0.3261119 0.9783357), wk = 0.0699708
k( 33) = ( 0.4565567 -0.1956671 0.8478909), wk = 0.0699708
k( 34) = ( 0.3261119 -0.0652224 0.7174462), wk = 0.0699708
k( 35) = ( -0.1956671 -1.1087805 0.1956671), wk = 0.0349854
k( 36) = ( -0.3261119 -0.9783357 0.0652224), wk = 0.0699708
k( 37) = ( -0.4565567 -0.8478909 -0.0652224), wk = 0.0349854
k( 38) = ( -0.1956671 -0.8478909 0.1956671), wk = 0.0349854
k( 39) = ( -0.3261119 0.3261119 0.3261119), wk = 0.0116618
k( 40) = ( 0.4565567 -0.4565567 1.1087805), wk = 0.0349854
k( 41) = ( 0.3261119 -0.3261119 0.9783357), wk = 0.0349854
k( 42) = ( -0.3261119 -1.2392252 0.3261119), wk = 0.0349854
k( 43) = ( -0.4565567 -1.1087805 0.1956671), wk = 0.0349854
k( 44) = ( 0.4565567 -0.4565567 -0.4565567), wk = 0.0058309
Dense grid: 9841 G-vectors FFT dimensions: ( 30, 30, 30)
Smooth grid: 3479 G-vectors FFT dimensions: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.00 Mb ( 114, 2)
NL pseudopotentials 0.01 Mb ( 114, 8)
Each V/rho on FFT grid 0.11 Mb ( 7200)
Each G-vector array 0.02 Mb ( 2462)
G-vector shells 0.00 Mb ( 151)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.01 Mb ( 114, 8)
Each subspace H/S matrix 0.00 Mb ( 8, 8)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 2)
Arrays for rho mixing 0.88 Mb ( 7200, 8)
Initial potential from superposition of free atoms
starting charge 3.99995, renormalised to 4.00000
Starting wfc are 4 randomized atomic wfcs
Writing output data file pwscf.save
total cpu time spent up to now is 5.4 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.8
total cpu time spent up to now is 5.6 secs
total energy = -10.94765415 Ry
Harris-Foulkes estimate = -10.94773613 Ry
estimated scf accuracy < 0.00023894 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.97E-06, avg # of iterations = 1.1
total cpu time spent up to now is 5.7 secs
total energy = -10.94767576 Ry
Harris-Foulkes estimate = -10.94767323 Ry
estimated scf accuracy < 0.00000452 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.13E-07, avg # of iterations = 2.9
total cpu time spent up to now is 5.8 secs
total energy = -10.94767778 Ry
Harris-Foulkes estimate = -10.94767759 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.96E-09, avg # of iterations = 2.5
total cpu time spent up to now is 5.9 secs
total energy = -10.94767786 Ry
Harris-Foulkes estimate = -10.94767787 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.85E-10, avg # of iterations = 2.2
total cpu time spent up to now is 6.0 secs
End of self-consistent calculation
k =-0.0652 0.0652 0.0652 ( 429 PWs) bands (ev):
-9.0700 10.2595
k =-0.1957 0.1957-0.0652 ( 441 PWs) bands (ev):
-8.2612 8.4531
k =-0.3261 0.3261-0.1957 ( 431 PWs) bands (ev):
-6.2947 4.4433
k = 0.4566-0.4566 0.5870 ( 433 PWs) bands (ev):
-3.5924 0.4708
k = 0.3261-0.3261 0.4566 ( 430 PWs) bands (ev):
-4.4802 1.6261
k = 0.1957-0.1957 0.3261 ( 434 PWs) bands (ev):
-7.0694 5.8804
k = 0.0652-0.0652 0.1957 ( 437 PWs) bands (ev):
-8.6643 9.4778
k =-0.0652 0.3261 0.0652 ( 433 PWs) bands (ev):
-7.8595 8.4144
k =-0.1957 0.4566-0.0652 ( 437 PWs) bands (ev):
-6.2855 6.0818
k = 0.5870-0.3261 0.7174 ( 435 PWs) bands (ev):
-3.7557 2.2611
k = 0.4566-0.1957 0.5870 ( 432 PWs) bands (ev):
-2.9161 1.2106
k = 0.3261-0.0652 0.4566 ( 432 PWs) bands (ev):
-5.5280 4.8640
k = 0.1957 0.0652 0.3261 ( 434 PWs) bands (ev):
-7.4624 7.2680
k =-0.0652 0.5870 0.0652 ( 437 PWs) bands (ev):
-5.1291 5.6028
k = 0.7174-0.1957 0.8479 ( 435 PWs) bands (ev):
-2.9799 3.5496
k = 0.5870-0.0652 0.7174 ( 429 PWs) bands (ev):
-1.2096 2.2723
k = 0.4566 0.0652 0.5870 ( 428 PWs) bands (ev):
-3.0863 2.9283
k = 0.3261 0.1957 0.4566 ( 433 PWs) bands (ev):
-5.1671 3.1927
k =-0.0652-0.9783 0.0652 ( 444 PWs) bands (ev):
-1.3959 1.6836
k =-0.1957-0.8479-0.0652 ( 438 PWs) bands (ev):
-1.2021 1.9657
k =-0.3261-0.7174-0.1957 ( 431 PWs) bands (ev):
-2.2538 1.8236
k =-0.4566-0.5870-0.3261 ( 434 PWs) bands (ev):
-2.9249 0.1923
k =-0.0652-0.7174 0.0652 ( 438 PWs) bands (ev):
-3.2966 3.6824
k =-0.1957-0.5870-0.0652 ( 431 PWs) bands (ev):
-4.7656 4.9068
k =-0.0652-0.4566 0.0652 ( 438 PWs) bands (ev):
-6.6711 7.1548
k =-0.1957 0.1957 0.1957 ( 435 PWs) bands (ev):
-7.8611 7.2187
k =-0.3261 0.3261 0.0652 ( 435 PWs) bands (ev):
-6.6777 6.0205
k = 0.4566-0.4566 0.8479 ( 429 PWs) bands (ev):
-4.4338 3.7594
k = 0.3261-0.3261 0.7174 ( 438 PWs) bands (ev):
-2.2906 0.9548
k = 0.1957-0.1957 0.5870 ( 435 PWs) bands (ev):
-4.4160 3.6379
k =-0.1957 0.4566 0.1957 ( 434 PWs) bands (ev):
-5.9066 4.6553
k = 0.5870-0.3261 0.9783 ( 431 PWs) bands (ev):
-4.0623 3.8924
k = 0.4566-0.1957 0.8479 ( 430 PWs) bands (ev):
-1.7019 2.5576
k = 0.3261-0.0652 0.7174 ( 432 PWs) bands (ev):
-2.3980 3.1212
k =-0.1957-1.1088 0.1957 ( 433 PWs) bands (ev):
-2.7012 2.8347
k =-0.3261-0.9783 0.0652 ( 432 PWs) bands (ev):
-0.9244 2.4773
k =-0.4566-0.8479-0.0652 ( 432 PWs) bands (ev):
-0.7833 2.9242
k =-0.1957-0.8479 0.1957 ( 433 PWs) bands (ev):
-1.1267 2.1300
k =-0.3261 0.3261 0.3261 ( 425 PWs) bands (ev):
-5.5457 2.8970
k = 0.4566-0.4566 1.1088 ( 435 PWs) bands (ev):
-4.1196 1.9723
k = 0.3261-0.3261 0.9783 ( 437 PWs) bands (ev):
-2.0105 2.3058
k =-0.3261-1.2392 0.3261 ( 436 PWs) bands (ev):
-3.2459 0.8324
k =-0.4566-1.1088 0.1957 ( 432 PWs) bands (ev):
-1.9882 1.3252
k = 0.4566-0.4566-0.4566 ( 434 PWs) bands (ev):
-3.2550 -0.2011
highest occupied level (ev): 10.2595
! total energy = -10.94767787 Ry
Harris-Foulkes estimate = -10.94767787 Ry
estimated scf accuracy < 2.6E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.42171337 Ry
hartree contribution = 0.72655290 Ry
xc contribution = -3.01888431 Ry
ewald contribution = -11.07705984 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 0.75
0.00000508 -0.00000000 0.00000000 0.75 -0.00 0.00
-0.00000000 0.00000508 -0.00000000 -0.00 0.75 -0.00
0.00000000 -0.00000000 0.00000508 0.00 -0.00 0.75
Writing output data file pwscf.save
init_run : 0.39s CPU 0.40s WALL ( 2 calls)
electrons : 2.22s CPU 2.85s WALL ( 6 calls)
update_pot : 0.53s CPU 0.54s WALL ( 4 calls)
forces : 0.25s CPU 0.26s WALL ( 6 calls)
stress : 0.69s CPU 1.09s WALL ( 6 calls)
Called by init_run:
wfcinit : 0.08s CPU 0.08s WALL ( 2 calls)
potinit : 0.06s CPU 0.06s WALL ( 2 calls)
Called by electrons:
c_bands : 1.52s CPU 2.12s WALL ( 33 calls)
sum_band : 0.36s CPU 0.38s WALL ( 33 calls)
v_of_rho : 0.25s CPU 0.24s WALL ( 37 calls)
newd : 0.08s CPU 0.08s WALL ( 37 calls)
mix_rho : 0.05s CPU 0.02s WALL ( 33 calls)
Called by c_bands:
init_us_2 : 0.11s CPU 0.10s WALL ( 3520 calls)
cegterg : 1.45s CPU 1.90s WALL ( 1452 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 1452 calls)
addusdens : 0.03s CPU 0.09s WALL ( 33 calls)
Called by *egterg:
h_psi : 1.22s CPU 1.22s WALL ( 5003 calls)
s_psi : 0.00s CPU 0.01s WALL ( 5003 calls)
g_psi : 0.03s CPU 0.01s WALL ( 3463 calls)
cdiaghg : 0.19s CPU 0.61s WALL ( 4651 calls)
Called by h_psi:
add_vuspsi : 0.02s CPU 0.02s WALL ( 5003 calls)
General routines
calbec : 0.12s CPU 0.11s WALL ( 7775 calls)
fft : 0.12s CPU 0.18s WALL ( 628 calls)
ffts : 0.02s CPU 0.01s WALL ( 70 calls)
fftw : 1.22s CPU 1.19s WALL ( 21378 calls)
interpolate : 0.05s CPU 0.02s WALL ( 70 calls)
davcio : 0.00s CPU 0.00s WALL ( 88 calls)
Parallel routines
fft_scatter : 0.53s CPU 0.56s WALL ( 22076 calls)
PWSCF : 4.67s CPU 6.32s WALL
This run was terminated on: 15:34:43 26Feb2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
&control
pseudo_dir='../'
calculation='vc-relax'
tstress=.true.
/
&system
ibrav= 1, celldm(1) = 6.04709, nat= 4, ntyp= 1,
ecutwfc = 50,
ecutrho = 400,
/
&electrons
/
&ions
/
&cell
/
ATOMIC_SPECIES
C 12.0106 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS crystal
C 0 0 0
C 0.5 0.5 0
C 0 0.5 0.5
C 0.5 0 0.5
K_POINTS automatic
7 7 7 1 1 1
-------------- next part --------------
Program PWSCF v.5.2.1 (svn rev. 11758) starts on 26Feb2016 at 15:30: 6
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/quote
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from C_FCC_pbe-rrkjus_7_50_a_3.2.in
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
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Found symmetry operation: I + ( -0.5000 -0.5000 0.0000)
This is a supercell, fractional translations are disabled
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 294 148 45 7463 2652 465
Max 295 149 47 7464 2664 467
Sum 1177 593 185 29855 10635 1863
bravais-lattice index = 1
lattice parameter (alat) = 6.0471 a.u.
unit-cell volume = 221.1257 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
number of electrons = 16.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 400.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
nstep = 50
celldm(1)= 6.047090 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 alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for C read from file:
../C.pbe-rrkjus.UPF
MD5 check sum: 00fb224312de0c5b6853bd333518df6f
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 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
C 4.00 12.01060 C ( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.5000000 0.5000000 0.0000000 )
3 C tau( 3) = ( 0.0000000 0.5000000 0.5000000 )
4 C tau( 4) = ( 0.5000000 0.0000000 0.5000000 )
number of k points= 20
cart. coord. in units 2pi/alat
k( 1) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0466472
k( 2) = ( 0.0714286 0.0714286 0.2142857), wk = 0.1399417
k( 3) = ( 0.0714286 0.0714286 0.3571429), wk = 0.1399417
k( 4) = ( 0.0714286 0.0714286 -0.5000000), wk = 0.0699708
k( 5) = ( 0.0714286 0.2142857 0.2142857), wk = 0.1399417
k( 6) = ( 0.0714286 0.2142857 0.3571429), wk = 0.2798834
k( 7) = ( 0.0714286 0.2142857 -0.5000000), wk = 0.1399417
k( 8) = ( 0.0714286 0.3571429 0.3571429), wk = 0.1399417
k( 9) = ( 0.0714286 0.3571429 -0.5000000), wk = 0.1399417
k( 10) = ( 0.0714286 -0.5000000 -0.5000000), wk = 0.0349854
k( 11) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0466472
k( 12) = ( 0.2142857 0.2142857 0.3571429), wk = 0.1399417
k( 13) = ( 0.2142857 0.2142857 -0.5000000), wk = 0.0699708
k( 14) = ( 0.2142857 0.3571429 0.3571429), wk = 0.1399417
k( 15) = ( 0.2142857 0.3571429 -0.5000000), wk = 0.1399417
k( 16) = ( 0.2142857 -0.5000000 -0.5000000), wk = 0.0349854
k( 17) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0466472
k( 18) = ( 0.3571429 0.3571429 -0.5000000), wk = 0.0699708
k( 19) = ( 0.3571429 -0.5000000 -0.5000000), wk = 0.0349854
k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0058309
Dense grid: 29855 G-vectors FFT dimensions: ( 40, 40, 40)
Smooth grid: 10635 G-vectors FFT dimensions: ( 27, 27, 27)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.04 Mb ( 346, 8)
NL pseudopotentials 0.17 Mb ( 346, 32)
Each V/rho on FFT grid 0.24 Mb ( 16000)
Each G-vector array 0.06 Mb ( 7464)
G-vector shells 0.06 Mb ( 7464)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.17 Mb ( 346, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 32, 8)
Arrays for rho mixing 1.95 Mb ( 16000, 8)
Initial potential from superposition of free atoms
starting charge 15.99979, renormalised to 16.00000
Starting wfc are 16 randomized atomic wfcs
total cpu time spent up to now is 0.7 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.84E-05, avg # of iterations = 2.5
total cpu time spent up to now is 1.4 secs
total energy = -44.19905125 Ry
Harris-Foulkes estimate = -44.20035039 Ry
estimated scf accuracy < 0.00450864 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.82E-05, avg # of iterations = 3.7
total cpu time spent up to now is 1.8 secs
total energy = -44.19797189 Ry
Harris-Foulkes estimate = -44.20046243 Ry
estimated scf accuracy < 0.00572936 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.82E-05, avg # of iterations = 2.8
total cpu time spent up to now is 2.3 secs
total energy = -44.19921822 Ry
Harris-Foulkes estimate = -44.19929586 Ry
estimated scf accuracy < 0.00040897 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.56E-06, avg # of iterations = 2.9
total cpu time spent up to now is 2.6 secs
total energy = -44.19924801 Ry
Harris-Foulkes estimate = -44.19928094 Ry
estimated scf accuracy < 0.00009219 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.76E-07, avg # of iterations = 3.8
total cpu time spent up to now is 3.1 secs
total energy = -44.19930482 Ry
Harris-Foulkes estimate = -44.19930601 Ry
estimated scf accuracy < 0.00000327 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
ethr = 2.04E-08, avg # of iterations = 4.8
total cpu time spent up to now is 3.6 secs
total energy = -44.20015581 Ry
Harris-Foulkes estimate = -44.19996721 Ry
estimated scf accuracy < 0.00348526 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 2.04E-08, avg # of iterations = 5.5
total cpu time spent up to now is 4.2 secs
total energy = -44.20030359 Ry
Harris-Foulkes estimate = -44.20027895 Ry
estimated scf accuracy < 0.00865719 Ry
iteration # 8 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 1.6
total cpu time spent up to now is 4.5 secs
total energy = -44.19935410 Ry
Harris-Foulkes estimate = -44.20030536 Ry
estimated scf accuracy < 0.00874768 Ry
iteration # 9 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 6.1
total cpu time spent up to now is 5.2 secs
total energy = -44.19944997 Ry
Harris-Foulkes estimate = -44.19945633 Ry
estimated scf accuracy < 0.00466961 Ry
iteration # 10 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 1.0
total cpu time spent up to now is 5.5 secs
total energy = -44.19945109 Ry
Harris-Foulkes estimate = -44.19945000 Ry
estimated scf accuracy < 0.00464524 Ry
iteration # 11 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 1.0
total cpu time spent up to now is 5.8 secs
total energy = -44.19924030 Ry
Harris-Foulkes estimate = -44.19945110 Ry
estimated scf accuracy < 0.00464526 Ry
iteration # 12 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 4.2
total cpu time spent up to now is 6.3 secs
total energy = -44.19866960 Ry
Harris-Foulkes estimate = -44.19924976 Ry
estimated scf accuracy < 0.00366185 Ry
iteration # 13 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 6.6
total cpu time spent up to now is 7.0 secs
total energy = -44.19872663 Ry
Harris-Foulkes estimate = -44.19877053 Ry
estimated scf accuracy < 0.00121973 Ry
iteration # 14 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 4.5
total cpu time spent up to now is 7.5 secs
total energy = -44.19964878 Ry
Harris-Foulkes estimate = -44.19966394 Ry
estimated scf accuracy < 0.00142335 Ry
iteration # 15 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 1.1
total cpu time spent up to now is 7.8 secs
total energy = -44.20007189 Ry
Harris-Foulkes estimate = -44.19964891 Ry
estimated scf accuracy < 0.00136534 Ry
iteration # 16 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 2.04E-08, avg # of iterations = 7.0
total cpu time spent up to now is 8.6 secs
total energy = -44.20016928 Ry
Harris-Foulkes estimate = -44.20119272 Ry
estimated scf accuracy < 0.01171613 Ry
iteration # 17 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 6.9
total cpu time spent up to now is 9.3 secs
total energy = -44.19813061 Ry
Harris-Foulkes estimate = -44.20052746 Ry
estimated scf accuracy < 0.01007827 Ry
iteration # 18 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 2.04E-08, avg # of iterations = 8.6
total cpu time spent up to now is 10.2 secs
total energy = -44.19907036 Ry
Harris-Foulkes estimate = -44.19975314 Ry
estimated scf accuracy < 0.00121988 Ry
iteration # 19 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
ethr = 2.04E-08, avg # of iterations = 8.1
total cpu time spent up to now is 11.0 secs
total energy = -44.20038976 Ry
Harris-Foulkes estimate = -44.20013416 Ry
estimated scf accuracy < 0.00586796 Ry
iteration # 20 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 4.8
total cpu time spent up to now is 11.6 secs
total energy = -44.19823596 Ry
Harris-Foulkes estimate = -44.20041313 Ry
estimated scf accuracy < 0.00737542 Ry
iteration # 21 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 2.04E-08, avg # of iterations = 8.2
total cpu time spent up to now is 12.5 secs
total energy = -44.19956287 Ry
Harris-Foulkes estimate = -44.19978432 Ry
estimated scf accuracy < 0.00137066 Ry
iteration # 22 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 6.1
total cpu time spent up to now is 13.1 secs
total energy = -44.19959377 Ry
Harris-Foulkes estimate = -44.19963690 Ry
estimated scf accuracy < 0.00022268 Ry
iteration # 23 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 5.2
total cpu time spent up to now is 13.7 secs
total energy = -44.19963284 Ry
Harris-Foulkes estimate = -44.19961400 Ry
estimated scf accuracy < 0.00000856 Ry
iteration # 24 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 2.04E-08, avg # of iterations = 6.8
total cpu time spent up to now is 14.4 secs
total energy = -44.19930994 Ry
Harris-Foulkes estimate = -44.19978836 Ry
estimated scf accuracy < 0.00153331 Ry
iteration # 25 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 2.04E-08, avg # of iterations = 7.8
total cpu time spent up to now is 15.2 secs
total energy = -44.19961261 Ry
Harris-Foulkes estimate = -44.19968176 Ry
estimated scf accuracy < 0.00043180 Ry
iteration # 26 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 4.9
total cpu time spent up to now is 15.8 secs
total energy = -44.19961457 Ry
Harris-Foulkes estimate = -44.19962787 Ry
estimated scf accuracy < 0.00011547 Ry
iteration # 27 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 3.3
total cpu time spent up to now is 16.3 secs
total energy = -44.19962978 Ry
Harris-Foulkes estimate = -44.19961638 Ry
estimated scf accuracy < 0.00005399 Ry
iteration # 28 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 3.6
total cpu time spent up to now is 16.8 secs
total energy = -44.19962056 Ry
Harris-Foulkes estimate = -44.19963408 Ry
estimated scf accuracy < 0.00018223 Ry
iteration # 29 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 3.0
total cpu time spent up to now is 17.2 secs
total energy = -44.19959014 Ry
Harris-Foulkes estimate = -44.19962201 Ry
estimated scf accuracy < 0.00009644 Ry
iteration # 30 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 5.0
total cpu time spent up to now is 17.8 secs
total energy = -44.19961083 Ry
Harris-Foulkes estimate = -44.19961606 Ry
estimated scf accuracy < 0.00004972 Ry
iteration # 31 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 3.0
total cpu time spent up to now is 18.2 secs
total energy = -44.19961599 Ry
Harris-Foulkes estimate = -44.19961189 Ry
estimated scf accuracy < 0.00001564 Ry
iteration # 32 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 3.6
total cpu time spent up to now is 18.6 secs
total energy = -44.19960923 Ry
Harris-Foulkes estimate = -44.19961840 Ry
estimated scf accuracy < 0.00007767 Ry
iteration # 33 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 3.2
total cpu time spent up to now is 19.1 secs
total energy = -44.19961055 Ry
Harris-Foulkes estimate = -44.19961188 Ry
estimated scf accuracy < 0.00001167 Ry
iteration # 34 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 2.1
total cpu time spent up to now is 19.4 secs
total energy = -44.19961083 Ry
Harris-Foulkes estimate = -44.19961101 Ry
estimated scf accuracy < 0.00000398 Ry
iteration # 35 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 1.0
total cpu time spent up to now is 19.7 secs
total energy = -44.19960990 Ry
Harris-Foulkes estimate = -44.19961087 Ry
estimated scf accuracy < 0.00000335 Ry
iteration # 36 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 3.0
total cpu time spent up to now is 20.2 secs
total energy = -44.19961106 Ry
Harris-Foulkes estimate = -44.19961163 Ry
estimated scf accuracy < 0.00000494 Ry
iteration # 37 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-08, avg # of iterations = 1.0
total cpu time spent up to now is 20.5 secs
total energy = -44.19961117 Ry
Harris-Foulkes estimate = -44.19961112 Ry
estimated scf accuracy < 0.00000290 Ry
iteration # 38 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.81E-08, avg # of iterations = 1.0
total cpu time spent up to now is 20.7 secs
total energy = -44.19961118 Ry
Harris-Foulkes estimate = -44.19961119 Ry
estimated scf accuracy < 0.00000293 Ry
iteration # 39 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.81E-08, avg # of iterations = 1.0
total cpu time spent up to now is 21.0 secs
total energy = -44.19961071 Ry
Harris-Foulkes estimate = -44.19961119 Ry
estimated scf accuracy < 0.00000280 Ry
iteration # 40 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.75E-08, avg # of iterations = 1.9
total cpu time spent up to now is 21.3 secs
End of self-consistent calculation
k = 0.0714 0.0714 0.0714 ( 1334 PWs) bands (ev):
-8.4513 1.5227 1.5227 1.5276 4.4548 4.4548 4.4599 10.1648
k = 0.0714 0.0714 0.2143 ( 1312 PWs) bands (ev):
-7.9519 -1.1849 1.9316 1.9356 4.7302 4.7330 7.3643 8.6264
k = 0.0714 0.0714 0.3571 ( 1315 PWs) bands (ev):
-6.9582 -3.5441 2.6449 2.6509 5.0928 5.0940 7.1281 7.1333
k = 0.0714 0.0714-0.5000 ( 1314 PWs) bands (ev):
-5.4856 -5.4778 3.1477 3.1568 5.1170 5.1261 6.5493 6.5601
k = 0.0714 0.2143 0.2143 ( 1320 PWs) bands (ev):
-7.4539 -0.7292 -0.7261 2.2703 4.6954 6.9986 7.1703 7.1710
k = 0.0714 0.2143 0.3571 ( 1322 PWs) bands (ev):
-6.4634 -3.0659 0.1593 2.4277 4.2839 6.2682 6.7729 8.4674
k = 0.0714 0.2143-0.5000 ( 1322 PWs) bands (ev):
-4.9966 -4.9888 1.3731 1.3819 4.9929 5.0011 7.5277 7.5371
k = 0.0714 0.3571 0.3571 ( 1321 PWs) bands (ev):
-5.4801 -2.1238 -2.1211 0.9443 4.6203 7.2346 7.2357 7.3914
k = 0.0714 0.3571-0.5000 ( 1316 PWs) bands (ev):
-4.0271 -4.0191 -0.7541 -0.7457 5.7589 5.7668 8.4302 8.4385
k = 0.0714-0.5000-0.5000 ( 1332 PWs) bands (ev):
-2.6002 -2.5947 -2.5947 -2.5840 6.9547 6.9629 6.9629 6.9699
k = 0.2143 0.2143 0.2143 ( 1310 PWs) bands (ev):
-6.9575 -0.2854 -0.2854 -0.2801 5.8595 5.8622 5.8622 9.0964
k = 0.2143 0.2143 0.3571 ( 1320 PWs) bands (ev):
-5.9703 -2.5922 0.5405 0.5457 4.1033 4.1066 6.8415 9.4217
k = 0.2143 0.2143-0.5000 ( 1316 PWs) bands (ev):
-4.5102 -4.5023 1.2442 1.2535 3.0446 3.0518 8.0997 8.1070
k = 0.2143 0.3571 0.3571 ( 1325 PWs) bands (ev):
-4.9912 -1.6643 -1.6611 0.8394 2.5765 4.9034 4.9044 7.7882
k = 0.2143 0.3571-0.5000 ( 1316 PWs) bands (ev):
-3.5469 -3.5389 -0.3501 -0.3416 3.2799 3.2875 6.1646 6.1723
k = 0.2143-0.5000-0.5000 ( 1328 PWs) bands (ev):
-2.1356 -2.1305 -2.1305 -2.1192 4.5017 4.5102 4.5102 4.5172
k = 0.3571 0.3571 0.3571 ( 1331 PWs) bands (ev):
-4.0223 -0.7928 -0.7928 -0.7857 2.8200 2.8237 2.8237 5.7756
k = 0.3571 0.3571-0.5000 ( 1330 PWs) bands (ev):
-2.6012 -2.5931 0.0031 0.0123 1.6066 1.6136 4.0713 4.0790
k = 0.3571-0.5000-0.5000 ( 1328 PWs) bands (ev):
-1.2492 -1.2453 -1.2453 -1.2324 2.3617 2.3715 2.3715 2.3768
k =-0.5000-0.5000-0.5000 ( 1328 PWs) bands (ev):
-0.4179 -0.4179 -0.4179 -0.3997 1.1040 1.1177 1.1177 1.1177
highest occupied level (ev): 10.1648
! total energy = -44.19961108 Ry
Harris-Foulkes estimate = -44.19961111 Ry
estimated scf accuracy < 0.00000005 Ry
The total energy is the sum of the following terms:
one-electron contribution = 14.94869370 Ry
hartree contribution = 1.87729945 Ry
xc contribution = -12.50124412 Ry
ewald contribution = -48.52436010 Ry
convergence has been achieved in 40 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -141.10
-0.00095915 0.00000000 0.00000000 -141.10 0.00 0.00
0.00000000 -0.00095915 0.00000000 0.00 -141.10 0.00
0.00000000 0.00000000 -0.00095915 0.00 0.00 -141.10
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -44.1996110752 Ry
new trust radius = 0.0713145662 bohr
new conv_thr = 0.0000010000 Ry
new unit-cell volume = 205.59709 a.u.^3 ( 30.46635 Ang^3 )
CELL_PARAMETERS (alat= 6.04709000)
0.976021136 0.000000000 0.000000000
0.000000000 0.976021136 0.000000000
0.000000000 0.000000000 0.976021136
ATOMIC_POSITIONS (crystal)
C 0.000000000 0.000000000 0.000000000
C 0.500000000 0.500000000 0.000000000
C 0.000000000 0.500000000 0.500000000
C 0.500000000 0.000000000 0.500000000
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 14.79154, renormalised to 16.00000
total cpu time spent up to now is 23.1 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
total cpu time spent up to now is 23.8 secs
total energy = -44.20449483 Ry
Harris-Foulkes estimate = -43.22569803 Ry
estimated scf accuracy < 0.00480948 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.01E-05, avg # of iterations = 2.1
total cpu time spent up to now is 24.2 secs
total energy = -44.20956702 Ry
Harris-Foulkes estimate = -44.20989489 Ry
estimated scf accuracy < 0.00090692 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.67E-06, avg # of iterations = 1.5
total cpu time spent up to now is 24.4 secs
total energy = -44.20955701 Ry
Harris-Foulkes estimate = -44.20962662 Ry
estimated scf accuracy < 0.00014390 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.99E-07, avg # of iterations = 2.7
total cpu time spent up to now is 24.8 secs
total energy = -44.20958390 Ry
Harris-Foulkes estimate = -44.20958365 Ry
estimated scf accuracy < 0.00000969 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.06E-08, avg # of iterations = 2.7
total cpu time spent up to now is 25.2 secs
total energy = -44.20958519 Ry
Harris-Foulkes estimate = -44.20958577 Ry
estimated scf accuracy < 0.00001122 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.06E-08, avg # of iterations = 1.0
total cpu time spent up to now is 25.5 secs
total energy = -44.20958131 Ry
Harris-Foulkes estimate = -44.20958535 Ry
estimated scf accuracy < 0.00001018 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.06E-08, avg # of iterations = 3.0
total cpu time spent up to now is 25.9 secs
total energy = -44.20957880 Ry
Harris-Foulkes estimate = -44.20958622 Ry
estimated scf accuracy < 0.00001468 Ry
iteration # 8 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.06E-08, avg # of iterations = 3.4
total cpu time spent up to now is 26.4 secs
total energy = -44.20957839 Ry
Harris-Foulkes estimate = -44.20958897 Ry
estimated scf accuracy < 0.00003452 Ry
iteration # 9 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.06E-08, avg # of iterations = 3.2
total cpu time spent up to now is 26.9 secs
End of self-consistent calculation
k = 0.0732 0.0732 0.0732 ( 1334 PWs) bands (ev):
-8.2271 2.2887 2.2887 2.2953 5.5157 5.5157 5.5272 11.2937
k = 0.0732 0.0732 0.2196 ( 1312 PWs) bands (ev):
-7.7012 -0.5588 2.7561 2.7613 5.8047 5.8115 8.6123 9.6018
k = 0.0732 0.0732 0.3659 ( 1315 PWs) bands (ev):
-6.6544 -3.0523 3.6162 3.6242 6.1145 6.1152 7.9960 8.0048
k = 0.0732 0.0732-0.5123 ( 1314 PWs) bands (ev):
-5.1032 -5.0921 4.3355 4.3508 5.8280 5.8409 7.5333 7.5497
k = 0.0732 0.2196 0.2196 ( 1320 PWs) bands (ev):
-7.1766 -0.0677 -0.0630 3.1831 5.7046 7.8452 8.4088 8.4095
k = 0.0732 0.2196 0.3659 ( 1322 PWs) bands (ev):
-6.1324 -2.5434 0.9000 3.5310 4.9413 7.3174 7.7494 9.5648
k = 0.0732 0.2196-0.5123 ( 1322 PWs) bands (ev):
-4.5859 -4.5748 2.2562 2.2696 5.8190 5.8314 8.5994 8.6134
k = 0.0732 0.3659 0.3659 ( 1321 PWs) bands (ev):
-5.0941 -1.5387 -1.5344 1.8012 5.4055 8.3137 8.3147 8.4435
k = 0.0732 0.3659-0.5123 ( 1316 PWs) bands (ev):
-3.5588 -3.5474 -0.0669 -0.0546 6.6863 6.6986 9.5427 9.5552
k = 0.0732-0.5123-0.5123 ( 1332 PWs) bands (ev):
-2.0432 -2.0358 -2.0358 -2.0198 7.9850 7.9951 7.9951 8.0088
k = 0.2196 0.2196 0.2196 ( 1310 PWs) bands (ev):
-6.6532 0.4174 0.4174 0.4253 6.8790 6.8794 6.8794 10.2104
k = 0.2196 0.2196 0.3659 ( 1320 PWs) bands (ev):
-5.6118 -2.0375 1.3454 1.3528 4.9021 4.9042 7.8889 10.6199
k = 0.2196 0.2196-0.5123 ( 1316 PWs) bands (ev):
-4.0705 -4.0593 2.2449 2.2598 3.6085 3.6181 9.2157 9.2272
k = 0.2196 0.3659 0.3659 ( 1325 PWs) bands (ev):
-4.5767 -1.0416 -1.0367 1.8169 3.1106 5.7928 5.7938 8.8769
k = 0.2196 0.3659-0.5123 ( 1316 PWs) bands (ev):
-3.0477 -3.0363 0.3979 0.4106 4.0107 4.0219 7.1427 7.1545
k = 0.2196-0.5123-0.5123 ( 1328 PWs) bands (ev):
-1.5421 -1.5349 -1.5349 -1.5184 5.3569 5.3673 5.3673 5.3802
k = 0.3659 0.3659 0.3659 ( 1331 PWs) bands (ev):
-3.5493 -0.0767 -0.0767 -0.0668 3.5337 3.5350 3.5350 6.7289
k = 0.3659 0.3659-0.5123 ( 1330 PWs) bands (ev):
-2.0364 -2.0246 0.9300 0.9446 2.0775 2.0864 4.9039 4.9154
k = 0.3659-0.5123-0.5123 ( 1328 PWs) bands (ev):
-0.5649 -0.5588 -0.5588 -0.5402 3.0462 3.0576 3.0576 3.0682
k =-0.5123-0.5123-0.5123 ( 1328 PWs) bands (ev):
0.4865 0.4865 0.4865 0.5156 1.5418 1.5594 1.5594 1.5594
highest occupied level (ev): 11.2937
! total energy = -44.20958309 Ry
Harris-Foulkes estimate = -44.20958319 Ry
estimated scf accuracy < 0.00000013 Ry
The total energy is the sum of the following terms:
one-electron contribution = 16.48682736 Ry
hartree contribution = 1.68905615 Ry
xc contribution = -12.66896117 Ry
ewald contribution = -49.71650543 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -41.46
-0.00028183 0.00000000 0.00000000 -41.46 0.00 0.00
0.00000000 -0.00028183 0.00000000 0.00 -41.46 0.00
0.00000000 0.00000000 -0.00028183 0.00 0.00 -41.46
number of scf cycles = 2
number of bfgs steps = 1
enthalpy old = -44.1996110752 Ry
enthalpy new = -44.2095830865 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0273865589 bohr
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 199.76287 a.u.^3 ( 29.60180 Ang^3 )
CELL_PARAMETERS (alat= 6.04709000)
0.966700228 0.000000000 0.000000000
0.000000000 0.966700228 0.000000000
0.000000000 0.000000000 0.966700228
ATOMIC_POSITIONS (crystal)
C 0.000000000 0.000000000 0.000000000
C 0.500000000 0.500000000 0.000000000
C 0.000000000 0.500000000 0.500000000
C 0.500000000 0.000000000 0.500000000
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 15.53271, renormalised to 16.00000
total cpu time spent up to now is 28.6 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
total cpu time spent up to now is 29.2 secs
total energy = -44.20960385 Ry
Harris-Foulkes estimate = -43.82120067 Ry
estimated scf accuracy < 0.00055163 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.45E-06, avg # of iterations = 2.5
total cpu time spent up to now is 29.6 secs
total energy = -44.21029396 Ry
Harris-Foulkes estimate = -44.21034144 Ry
estimated scf accuracy < 0.00013538 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.46E-07, avg # of iterations = 1.4
total cpu time spent up to now is 29.9 secs
total energy = -44.21029192 Ry
Harris-Foulkes estimate = -44.21030103 Ry
estimated scf accuracy < 0.00002390 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.49E-07, avg # of iterations = 1.9
total cpu time spent up to now is 30.2 secs
total energy = -44.21029378 Ry
Harris-Foulkes estimate = -44.21029408 Ry
estimated scf accuracy < 0.00000298 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.87E-08, avg # of iterations = 2.2
total cpu time spent up to now is 30.6 secs
total energy = -44.21029297 Ry
Harris-Foulkes estimate = -44.21029410 Ry
estimated scf accuracy < 0.00000238 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.49E-08, avg # of iterations = 1.9
total cpu time spent up to now is 30.9 secs
total energy = -44.21029321 Ry
Harris-Foulkes estimate = -44.21029320 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.34E-10, avg # of iterations = 4.1
total cpu time spent up to now is 31.4 secs
total energy = -44.21029328 Ry
Harris-Foulkes estimate = -44.21029328 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 8 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.34E-10, avg # of iterations = 1.0
total cpu time spent up to now is 31.6 secs
total energy = -44.21029326 Ry
Harris-Foulkes estimate = -44.21029328 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 9 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.34E-10, avg # of iterations = 1.0
total cpu time spent up to now is 31.9 secs
total energy = -44.21029326 Ry
Harris-Foulkes estimate = -44.21029326 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 10 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-10, avg # of iterations = 3.3
total cpu time spent up to now is 32.3 secs
total energy = -44.21029326 Ry
Harris-Foulkes estimate = -44.21029326 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 11 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.86E-11, avg # of iterations = 1.0
total cpu time spent up to now is 32.5 secs
total energy = -44.21029326 Ry
Harris-Foulkes estimate = -44.21029326 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 12 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.86E-11, avg # of iterations = 1.0
total cpu time spent up to now is 32.8 secs
total energy = -44.21029326 Ry
Harris-Foulkes estimate = -44.21029326 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 13 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.86E-11, avg # of iterations = 1.0
total cpu time spent up to now is 33.1 secs
total energy = -44.21029326 Ry
Harris-Foulkes estimate = -44.21029326 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 14 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.86E-11, avg # of iterations = 1.0
total cpu time spent up to now is 33.3 secs
End of self-consistent calculation
k = 0.0739 0.0739 0.0739 ( 1334 PWs) bands (ev):
-8.1345 2.5868 2.5868 2.5927 5.9683 5.9683 5.9805 11.7572
k = 0.0739 0.0739 0.2217 ( 1312 PWs) bands (ev):
-7.5981 -0.3074 3.0754 3.0800 6.2663 6.2738 9.1315 10.0033
k = 0.0739 0.0739 0.3694 ( 1315 PWs) bands (ev):
-6.5300 -2.8532 3.9892 3.9964 6.5598 6.5611 8.3551 8.3642
k = 0.0739 0.0739-0.5172 ( 1314 PWs) bands (ev):
-4.9467 -4.9357 4.8100 4.8255 6.1208 6.1337 7.9571 7.9735
k = 0.0739 0.2217 0.2217 ( 1320 PWs) bands (ev):
-7.0627 0.1978 0.2022 3.5330 6.1439 8.1942 8.9248 8.9258
k = 0.0739 0.2217 0.3694 ( 1322 PWs) bands (ev):
-5.9971 -2.3322 1.1953 3.9734 5.2120 7.7481 8.1620 10.0281
k = 0.0739 0.2217-0.5172 ( 1322 PWs) bands (ev):
-4.4183 -4.4071 2.6064 2.6198 6.1629 6.1755 9.0522 9.0662
k = 0.0739 0.3694 0.3694 ( 1321 PWs) bands (ev):
-4.9369 -1.3026 -1.2985 2.1410 5.7320 8.7552 8.7568 8.8857
k = 0.0739 0.3694-0.5172 ( 1316 PWs) bands (ev):
-3.3683 -3.3570 0.2089 0.2212 7.0682 7.0807 10.0095 10.0220
k = 0.0739-0.5172-0.5172 ( 1332 PWs) bands (ev):
-1.8176 -1.8099 -1.8099 -1.7943 8.4085 8.4184 8.4184 8.4330
k = 0.2217 0.2217 0.2217 ( 1310 PWs) bands (ev):
-6.5286 0.6985 0.6985 0.7059 7.2999 7.2999 7.3002 10.6762
k = 0.2217 0.2217 0.3694 ( 1320 PWs) bands (ev):
-5.4655 -1.8138 1.6648 1.6715 5.2377 5.2391 8.3204 11.1180
k = 0.2217 0.2217-0.5172 ( 1316 PWs) bands (ev):
-3.8915 -3.8802 2.6526 2.6675 3.8408 3.8504 9.6760 9.6878
k = 0.2217 0.3694 0.3694 ( 1325 PWs) bands (ev):
-4.4084 -0.7913 -0.7868 2.2151 3.3303 6.1616 6.1631 9.3258
k = 0.2217 0.3694-0.5172 ( 1316 PWs) bands (ev):
-2.8453 -2.8339 0.6957 0.7082 4.3196 4.3310 7.5476 7.5596
k = 0.2217-0.5172-0.5172 ( 1328 PWs) bands (ev):
-1.3028 -1.2953 -1.2953 -1.2792 5.7137 5.7237 5.7237 5.7373
k = 0.3694 0.3694 0.3694 ( 1331 PWs) bands (ev):
-3.3580 0.2080 0.2080 0.2169 3.8359 3.8361 3.8361 7.1234
k = 0.3694 0.3694-0.5172 ( 1330 PWs) bands (ev):
-1.8088 -1.7972 1.3104 1.3252 2.2718 2.2807 5.2515 5.2632
k = 0.3694-0.5172-0.5172 ( 1328 PWs) bands (ev):
-0.2926 -0.2860 -0.2860 -0.2682 3.3381 3.3491 3.3491 3.3605
k =-0.5172-0.5172-0.5172 ( 1328 PWs) bands (ev):
0.8585 0.8585 0.8585 0.8877 1.7233 1.7409 1.7409 1.7409
highest occupied level (ev): 11.7572
! total energy = -44.21029325 Ry
Harris-Foulkes estimate = -44.21029326 Ry
estimated scf accuracy < 5.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 17.10563922 Ry
hartree contribution = 1.61835530 Ry
xc contribution = -12.73841661 Ry
ewald contribution = -50.19587117 Ry
convergence has been achieved in 14 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 6.82
0.00004634 0.00000000 0.00000000 6.82 0.00 0.00
0.00000000 0.00004634 0.00000000 0.00 6.82 0.00
0.00000000 0.00000000 0.00004634 0.00 0.00 6.82
number of scf cycles = 3
number of bfgs steps = 2
enthalpy old = -44.2095830865 Ry
enthalpy new = -44.2102932550 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0037853370 bohr
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 200.56646 a.u.^3 ( 29.72088 Ang^3 )
CELL_PARAMETERS (alat= 6.04709000)
0.967994749 0.000000000 0.000000000
0.000000000 0.967994749 0.000000000
0.000000000 0.000000000 0.967994749
ATOMIC_POSITIONS (crystal)
C 0.000000000 0.000000000 0.000000000
C 0.500000000 0.500000000 0.000000000
C 0.000000000 0.500000000 0.500000000
C 0.500000000 0.000000000 0.500000000
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 16.06410, renormalised to 16.00000
total cpu time spent up to now is 35.2 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 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 = 5.61E-08, avg # of iterations = 1.9
total cpu time spent up to now is 35.8 secs
total energy = -44.21029781 Ry
Harris-Foulkes estimate = -44.26374230 Ry
estimated scf accuracy < 0.00000924 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.77E-08, avg # of iterations = 2.7
total cpu time spent up to now is 36.2 secs
total energy = -44.21031110 Ry
Harris-Foulkes estimate = -44.21031207 Ry
estimated scf accuracy < 0.00000285 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.78E-08, avg # of iterations = 1.1
total cpu time spent up to now is 36.5 secs
total energy = -44.21031106 Ry
Harris-Foulkes estimate = -44.21031123 Ry
estimated scf accuracy < 0.00000056 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.48E-09, avg # of iterations = 1.8
total cpu time spent up to now is 36.8 secs
total energy = -44.21031111 Ry
Harris-Foulkes estimate = -44.21031110 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.30E-10, avg # of iterations = 1.2
total cpu time spent up to now is 37.1 secs
total energy = -44.21031107 Ry
Harris-Foulkes estimate = -44.21031111 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.30E-10, avg # of iterations = 2.6
total cpu time spent up to now is 37.5 secs
total energy = -44.21031101 Ry
Harris-Foulkes estimate = -44.21031109 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.30E-10, avg # of iterations = 3.0
total cpu time spent up to now is 37.9 secs
total energy = -44.21031104 Ry
Harris-Foulkes estimate = -44.21031105 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 8 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.67E-10, avg # of iterations = 2.9
total cpu time spent up to now is 38.3 secs
End of self-consistent calculation
k = 0.0738 0.0738 0.0738 ( 1334 PWs) bands (ev):
-8.1475 2.5454 2.5454 2.5513 5.9043 5.9043 5.9162 11.6918
k = 0.0738 0.0738 0.2214 ( 1312 PWs) bands (ev):
-7.6126 -0.3426 3.0311 3.0357 6.2009 6.2081 9.0583 9.9469
k = 0.0738 0.0738 0.3690 ( 1315 PWs) bands (ev):
-6.5474 -2.8811 3.9376 3.9448 6.4964 6.4976 8.3046 8.3135
k = 0.0738 0.0738-0.5165 ( 1314 PWs) bands (ev):
-4.9686 -4.9577 4.7439 4.7592 6.0797 6.0925 7.8968 7.9131
k = 0.0738 0.2214 0.2214 ( 1320 PWs) bands (ev):
-7.0787 0.1607 0.1651 3.4846 6.0813 8.1451 8.8520 8.8529
k = 0.0738 0.2214 0.3690 ( 1322 PWs) bands (ev):
-6.0161 -2.3618 1.1541 3.9116 5.1739 7.6876 8.1035 9.9625
k = 0.0738 0.2214-0.5165 ( 1322 PWs) bands (ev):
-4.4417 -4.4307 2.5577 2.5709 6.1145 6.1269 8.9882 9.0020
k = 0.0738 0.3690 0.3690 ( 1321 PWs) bands (ev):
-4.9590 -1.3356 -1.3316 2.0937 5.6859 8.6932 8.6947 8.8231
k = 0.0738 0.3690-0.5165 ( 1316 PWs) bands (ev):
-3.3949 -3.3837 0.1704 0.1826 7.0145 7.0269 9.9436 9.9559
k = 0.0738-0.5165-0.5165 ( 1332 PWs) bands (ev):
-1.8491 -1.8415 -1.8415 -1.8260 8.3491 8.3589 8.3589 8.3732
k = 0.2214 0.2214 0.2214 ( 1310 PWs) bands (ev):
-6.5461 0.6592 0.6592 0.6666 7.2407 7.2407 7.2409 10.6105
k = 0.2214 0.2214 0.3690 ( 1320 PWs) bands (ev):
-5.4861 -1.8452 1.6203 1.6271 5.1902 5.1917 8.2597 11.0476
k = 0.2214 0.2214-0.5165 ( 1316 PWs) bands (ev):
-3.9165 -3.9054 2.5954 2.6103 3.8082 3.8177 9.6113 9.6229
k = 0.2214 0.3690 0.3690 ( 1325 PWs) bands (ev):
-4.4320 -0.8263 -0.8218 2.1592 3.2994 6.1096 6.1110 9.2626
k = 0.2214 0.3690-0.5165 ( 1316 PWs) bands (ev):
-2.8736 -2.8623 0.6542 0.6667 4.2760 4.2872 7.4907 7.5025
k = 0.2214-0.5165-0.5165 ( 1328 PWs) bands (ev):
-1.3362 -1.3288 -1.3288 -1.3128 5.6635 5.6735 5.6735 5.6868
k = 0.3690 0.3690 0.3690 ( 1331 PWs) bands (ev):
-3.3848 0.1683 0.1683 0.1773 3.7930 3.7934 3.7934 7.0678
k = 0.3690 0.3690-0.5165 ( 1330 PWs) bands (ev):
-1.8406 -1.8290 1.2571 1.2716 2.2445 2.2533 5.2025 5.2141
k = 0.3690-0.5165-0.5165 ( 1328 PWs) bands (ev):
-0.3305 -0.3240 -0.3240 -0.3062 3.2968 3.3078 3.3078 3.3190
k =-0.5165-0.5165-0.5165 ( 1328 PWs) bands (ev):
0.8063 0.8063 0.8063 0.8351 1.6979 1.7153 1.7153 1.7153
highest occupied level (ev): 11.6918
! total energy = -44.21031105 Ry
Harris-Foulkes estimate = -44.21031105 Ry
estimated scf accuracy < 2.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 17.01896856 Ry
hartree contribution = 1.62808258 Ry
xc contribution = -12.72861906 Ry
ewald contribution = -50.12874312 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -0.27
-0.00000184 0.00000000 0.00000000 -0.27 0.00 0.00
0.00000000 -0.00000184 0.00000000 0.00 -0.27 0.00
0.00000000 0.00000000 -0.00000184 0.00 0.00 -0.27
bfgs converged in 4 scf cycles and 3 bfgs steps
(criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01)
End of BFGS Geometry Optimization
Final enthalpy = -44.2103110459 Ry
Begin final coordinates
new unit-cell volume = 200.56646 a.u.^3 ( 29.72088 Ang^3 )
CELL_PARAMETERS (alat= 6.04709000)
0.967994749 0.000000000 0.000000000
0.000000000 0.967994749 0.000000000
0.000000000 0.000000000 0.967994749
ATOMIC_POSITIONS (crystal)
C 0.000000000 0.000000000 0.000000000
C 0.500000000 0.500000000 0.000000000
C 0.000000000 0.500000000 0.500000000
C 0.500000000 0.000000000 0.500000000
End final coordinates
A final scf calculation at the relaxed structure.
The G-vectors are recalculated for the final unit cell
Results may differ from those at the preceding step.
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 273 138 44 6799 2404 434
Max 274 139 45 6802 2413 437
Sum 1093 553 177 27201 9627 1743
bravais-lattice index = 1
lattice parameter (alat) = 6.0471 a.u.
unit-cell volume = 200.5665 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
number of electrons = 16.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 400.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
celldm(1)= 6.047090 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 alat)
a(1) = ( 0.967995 0.000000 0.000000 )
a(2) = ( 0.000000 0.967995 0.000000 )
a(3) = ( 0.000000 0.000000 0.967995 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.033063 0.000000 0.000000 )
b(2) = ( 0.000000 1.033063 0.000000 )
b(3) = ( 0.000000 0.000000 1.033063 )
PseudoPot. # 1 for C read from file:
../C.pbe-rrkjus.UPF
MD5 check sum: 00fb224312de0c5b6853bd333518df6f
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 627 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
C 4.00 12.01060 C ( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.4839974 0.4839974 0.0000000 )
3 C tau( 3) = ( 0.0000000 0.4839974 0.4839974 )
4 C tau( 4) = ( 0.4839974 0.0000000 0.4839974 )
number of k points= 20
cart. coord. in units 2pi/alat
k( 1) = ( 0.0737902 0.0737902 0.0737902), wk = 0.0466472
k( 2) = ( 0.0737902 0.0737902 0.2213707), wk = 0.1399417
k( 3) = ( 0.0737902 0.0737902 0.3689512), wk = 0.1399417
k( 4) = ( 0.0737902 0.0737902 -0.5165317), wk = 0.0699708
k( 5) = ( 0.0737902 0.2213707 0.2213707), wk = 0.1399417
k( 6) = ( 0.0737902 0.2213707 0.3689512), wk = 0.2798834
k( 7) = ( 0.0737902 0.2213707 -0.5165317), wk = 0.1399417
k( 8) = ( 0.0737902 0.3689512 0.3689512), wk = 0.1399417
k( 9) = ( 0.0737902 0.3689512 -0.5165317), wk = 0.1399417
k( 10) = ( 0.0737902 -0.5165317 -0.5165317), wk = 0.0349854
k( 11) = ( 0.2213707 0.2213707 0.2213707), wk = 0.0466472
k( 12) = ( 0.2213707 0.2213707 0.3689512), wk = 0.1399417
k( 13) = ( 0.2213707 0.2213707 -0.5165317), wk = 0.0699708
k( 14) = ( 0.2213707 0.3689512 0.3689512), wk = 0.1399417
k( 15) = ( 0.2213707 0.3689512 -0.5165317), wk = 0.1399417
k( 16) = ( 0.2213707 -0.5165317 -0.5165317), wk = 0.0349854
k( 17) = ( 0.3689512 0.3689512 0.3689512), wk = 0.0466472
k( 18) = ( 0.3689512 0.3689512 -0.5165317), wk = 0.0699708
k( 19) = ( 0.3689512 -0.5165317 -0.5165317), wk = 0.0349854
k( 20) = ( -0.5165317 -0.5165317 -0.5165317), wk = 0.0058309
Dense grid: 27201 G-vectors FFT dimensions: ( 40, 40, 40)
Smooth grid: 9627 G-vectors FFT dimensions: ( 27, 27, 27)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.04 Mb ( 310, 8)
NL pseudopotentials 0.15 Mb ( 310, 32)
Each V/rho on FFT grid 0.24 Mb ( 16000)
Each G-vector array 0.05 Mb ( 6801)
G-vector shells 0.00 Mb ( 291)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.15 Mb ( 310, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 32, 8)
Arrays for rho mixing 1.95 Mb ( 16000, 8)
Initial potential from superposition of free atoms
starting charge 15.99979, renormalised to 16.00000
Starting wfc are 16 randomized atomic wfcs
Writing output data file pwscf.save
total cpu time spent up to now is 39.9 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.2
total cpu time spent up to now is 40.7 secs
total energy = -44.20970082 Ry
Harris-Foulkes estimate = -44.21029478 Ry
estimated scf accuracy < 0.00317437 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.98E-05, avg # of iterations = 4.2
total cpu time spent up to now is 41.2 secs
total energy = -44.20886955 Ry
Harris-Foulkes estimate = -44.21222647 Ry
estimated scf accuracy < 0.01205065 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.98E-05, avg # of iterations = 3.0
total cpu time spent up to now is 41.6 secs
total energy = -44.20988904 Ry
Harris-Foulkes estimate = -44.21002406 Ry
estimated scf accuracy < 0.00045692 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.86E-06, avg # of iterations = 3.6
total cpu time spent up to now is 42.0 secs
total energy = -44.21021197 Ry
Harris-Foulkes estimate = -44.21036781 Ry
estimated scf accuracy < 0.00102472 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.86E-06, avg # of iterations = 1.1
total cpu time spent up to now is 42.3 secs
total energy = -44.21003628 Ry
Harris-Foulkes estimate = -44.21022888 Ry
estimated scf accuracy < 0.00051886 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.86E-06, avg # of iterations = 2.8
total cpu time spent up to now is 42.7 secs
total energy = -44.21017694 Ry
Harris-Foulkes estimate = -44.21019362 Ry
estimated scf accuracy < 0.00009322 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.83E-07, avg # of iterations = 1.8
total cpu time spent up to now is 42.9 secs
total energy = -44.21019908 Ry
Harris-Foulkes estimate = -44.21019126 Ry
estimated scf accuracy < 0.00006575 Ry
iteration # 8 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.11E-07, avg # of iterations = 1.0
total cpu time spent up to now is 43.2 secs
total energy = -44.21017780 Ry
Harris-Foulkes estimate = -44.21019973 Ry
estimated scf accuracy < 0.00008227 Ry
iteration # 9 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.11E-07, avg # of iterations = 2.0
total cpu time spent up to now is 43.5 secs
total energy = -44.21018578 Ry
Harris-Foulkes estimate = -44.21018606 Ry
estimated scf accuracy < 0.00000328 Ry
iteration # 10 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.05E-08, avg # of iterations = 3.2
total cpu time spent up to now is 43.9 secs
total energy = -44.21018626 Ry
Harris-Foulkes estimate = -44.21018671 Ry
estimated scf accuracy < 0.00000069 Ry
iteration # 11 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.34E-09, avg # of iterations = 4.6
total cpu time spent up to now is 44.4 secs
total energy = -44.21018794 Ry
Harris-Foulkes estimate = -44.21018837 Ry
estimated scf accuracy < 0.00000977 Ry
iteration # 12 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.34E-09, avg # of iterations = 1.0
total cpu time spent up to now is 44.7 secs
total energy = -44.21018734 Ry
Harris-Foulkes estimate = -44.21018796 Ry
estimated scf accuracy < 0.00000836 Ry
iteration # 13 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.34E-09, avg # of iterations = 2.1
total cpu time spent up to now is 45.0 secs
total energy = -44.21018624 Ry
Harris-Foulkes estimate = -44.21018742 Ry
estimated scf accuracy < 0.00000475 Ry
iteration # 14 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.34E-09, avg # of iterations = 3.4
total cpu time spent up to now is 45.5 secs
total energy = -44.21018705 Ry
Harris-Foulkes estimate = -44.21018670 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 15 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.21E-10, avg # of iterations = 5.0
total cpu time spent up to now is 46.1 secs
total energy = -44.21032305 Ry
Harris-Foulkes estimate = -44.21032558 Ry
estimated scf accuracy < 0.00041529 Ry
iteration # 16 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.21E-10, avg # of iterations = 2.2
total cpu time spent up to now is 46.4 secs
total energy = -44.21031253 Ry
Harris-Foulkes estimate = -44.21032307 Ry
estimated scf accuracy < 0.00040209 Ry
iteration # 17 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.21E-10, avg # of iterations = 4.3
total cpu time spent up to now is 46.9 secs
total energy = -44.21031322 Ry
Harris-Foulkes estimate = -44.21031288 Ry
estimated scf accuracy < 0.00034043 Ry
iteration # 18 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.21E-10, avg # of iterations = 1.0
total cpu time spent up to now is 47.2 secs
total energy = -44.21031321 Ry
Harris-Foulkes estimate = -44.21031322 Ry
estimated scf accuracy < 0.00034143 Ry
iteration # 19 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.21E-10, avg # of iterations = 1.0
total cpu time spent up to now is 47.5 secs
total energy = -44.21031303 Ry
Harris-Foulkes estimate = -44.21031321 Ry
estimated scf accuracy < 0.00034153 Ry
iteration # 20 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.21E-10, avg # of iterations = 1.0
total cpu time spent up to now is 47.7 secs
total energy = -44.21031132 Ry
Harris-Foulkes estimate = -44.21031303 Ry
estimated scf accuracy < 0.00034125 Ry
iteration # 21 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.21E-10, avg # of iterations = 1.4
total cpu time spent up to now is 48.0 secs
total energy = -44.21031034 Ry
Harris-Foulkes estimate = -44.21031132 Ry
estimated scf accuracy < 0.00033391 Ry
iteration # 22 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.21E-10, avg # of iterations = 1.0
total cpu time spent up to now is 48.3 secs
total energy = -44.21031002 Ry
Harris-Foulkes estimate = -44.21031035 Ry
estimated scf accuracy < 0.00033068 Ry
iteration # 23 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.21E-10, avg # of iterations = 1.0
total cpu time spent up to now is 48.5 secs
total energy = -44.21018671 Ry
Harris-Foulkes estimate = -44.21031002 Ry
estimated scf accuracy < 0.00032905 Ry
iteration # 24 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 8.4
total cpu time spent up to now is 49.4 secs
total energy = -44.21024836 Ry
Harris-Foulkes estimate = -44.21026331 Ry
estimated scf accuracy < 0.00003493 Ry
iteration # 25 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 9.21E-10, avg # of iterations = 7.3
total cpu time spent up to now is 50.1 secs
total energy = -44.21025767 Ry
Harris-Foulkes estimate = -44.21025950 Ry
estimated scf accuracy < 0.00001103 Ry
iteration # 26 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.21E-10, avg # of iterations = 4.5
total cpu time spent up to now is 50.7 secs
total energy = -44.21025730 Ry
Harris-Foulkes estimate = -44.21025807 Ry
estimated scf accuracy < 0.00000250 Ry
iteration # 27 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.21E-10, avg # of iterations = 4.7
total cpu time spent up to now is 51.2 secs
total energy = -44.21025768 Ry
Harris-Foulkes estimate = -44.21025768 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 28 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.90E-11, avg # of iterations = 2.1
total cpu time spent up to now is 51.5 secs
End of self-consistent calculation
k = 0.0738 0.0738 0.0738 ( 1207 PWs) bands (ev):
-8.1474 2.5471 2.5477 2.5477 5.9072 5.9088 5.9088 11.6855
k = 0.0738 0.0738 0.2214 ( 1206 PWs) bands (ev):
-7.6125 -0.3425 3.0332 3.0338 6.2041 6.2050 9.0583 9.9493
k = 0.0738 0.0738 0.3690 ( 1202 PWs) bands (ev):
-6.5474 -2.8810 3.9405 3.9421 6.4963 6.4977 8.3078 8.3104
k = 0.0738 0.0738-0.5165 ( 1192 PWs) bands (ev):
-4.9660 -4.9603 4.7493 4.7539 6.0827 6.0897 7.9019 7.9081
k = 0.0738 0.2214 0.2214 ( 1201 PWs) bands (ev):
-7.0787 0.1629 0.1631 3.4847 6.0814 8.1452 8.8517 8.8532
k = 0.0738 0.2214 0.3690 ( 1202 PWs) bands (ev):
-6.0160 -2.3618 1.1542 3.9117 5.1740 7.6876 8.1036 9.9626
k = 0.0738 0.2214-0.5165 ( 1194 PWs) bands (ev):
-4.4390 -4.4333 2.5616 2.5671 6.1176 6.1238 8.9924 8.9980
k = 0.0738 0.3690 0.3690 ( 1192 PWs) bands (ev):
-4.9589 -1.3336 -1.3335 2.0937 5.6861 8.6931 8.6948 8.8232
k = 0.0738 0.3690-0.5165 ( 1192 PWs) bands (ev):
-3.3921 -3.3865 0.1738 0.1794 7.0178 7.0238 9.9473 9.9528
k = 0.0738-0.5165-0.5165 ( 1204 PWs) bands (ev):
-1.8451 -1.8395 -1.8395 -1.8338 8.3552 8.3593 8.3593 8.3665
k = 0.2214 0.2214 0.2214 ( 1205 PWs) bands (ev):
-6.5460 0.6614 0.6620 0.6620 7.2397 7.2397 7.2430 10.6138
k = 0.2214 0.2214 0.3690 ( 1195 PWs) bands (ev):
-5.4860 -1.8451 1.6232 1.6244 5.1896 5.1925 8.2598 11.0426
k = 0.2214 0.2214-0.5165 ( 1188 PWs) bands (ev):
-3.9137 -3.9081 2.6004 2.6054 3.8098 3.8163 9.6145 9.6199
k = 0.2214 0.3690 0.3690 ( 1196 PWs) bands (ev):
-4.4319 -0.8240 -0.8239 2.1593 3.2994 6.1095 6.1112 9.2627
k = 0.2214 0.3690-0.5165 ( 1198 PWs) bands (ev):
-2.8708 -2.8651 0.6578 0.6633 4.2787 4.2847 7.4938 7.4994
k = 0.2214-0.5165-0.5165 ( 1196 PWs) bands (ev):
-1.3322 -1.3266 -1.3266 -1.3210 5.6694 5.6736 5.6736 5.6810
k = 0.3690 0.3690 0.3690 ( 1193 PWs) bands (ev):
-3.3847 0.1706 0.1718 0.1718 3.7921 3.7921 3.7958 7.0679
k = 0.3690 0.3690-0.5165 ( 1194 PWs) bands (ev):
-1.8376 -1.8319 1.2619 1.2669 2.2457 2.2523 5.2054 5.2112
k = 0.3690-0.5165-0.5165 ( 1184 PWs) bands (ev):
-0.3270 -0.3208 -0.3208 -0.3159 3.3031 3.3068 3.3068 3.3150
k =-0.5165-0.5165-0.5165 ( 1208 PWs) bands (ev):
0.8062 0.8160 0.8160 0.8160 1.7078 1.7078 1.7078 1.7209
highest occupied level (ev): 11.6855
! total energy = -44.21025767 Ry
Harris-Foulkes estimate = -44.21025768 Ry
estimated scf accuracy < 4.1E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 17.01890467 Ry
hartree contribution = 1.62807470 Ry
xc contribution = -12.72849393 Ry
ewald contribution = -50.12874312 Ry
convergence has been achieved in 28 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -0.74
-0.00000502 0.00000000 0.00000000 -0.74 0.00 0.00
0.00000000 -0.00000502 0.00000000 0.00 -0.74 0.00
0.00000000 0.00000000 -0.00000502 0.00 0.00 -0.74
Writing output data file pwscf.save
init_run : 0.98s CPU 1.01s WALL ( 2 calls)
electrons : 33.34s CPU 43.80s WALL ( 5 calls)
update_pot : 1.53s CPU 1.58s WALL ( 3 calls)
forces : 0.84s CPU 0.84s WALL ( 5 calls)
stress : 2.44s CPU 4.45s WALL ( 5 calls)
Called by init_run:
wfcinit : 0.33s CPU 0.34s WALL ( 2 calls)
potinit : 0.22s CPU 0.22s WALL ( 2 calls)
Called by electrons:
c_bands : 25.73s CPU 35.53s WALL ( 101 calls)
sum_band : 4.62s CPU 4.89s WALL ( 101 calls)
v_of_rho : 1.95s CPU 2.02s WALL ( 104 calls)
newd : 0.62s CPU 0.94s WALL ( 104 calls)
mix_rho : 0.25s CPU 0.30s WALL ( 101 calls)
Called by c_bands:
init_us_2 : 0.56s CPU 0.54s WALL ( 4280 calls)
cegterg : 24.75s CPU 34.26s WALL ( 2020 calls)
Called by sum_band:
sum_band:bec : 0.02s CPU 0.02s WALL ( 2020 calls)
addusdens : 0.83s CPU 1.14s WALL ( 101 calls)
Called by *egterg:
h_psi : 18.48s CPU 18.41s WALL ( 8492 calls)
s_psi : 0.36s CPU 0.38s WALL ( 8492 calls)
g_psi : 0.12s CPU 0.10s WALL ( 6432 calls)
cdiaghg : 4.38s CPU 13.55s WALL ( 8352 calls)
Called by h_psi:
add_vuspsi : 0.33s CPU 0.38s WALL ( 8492 calls)
General routines
calbec : 1.22s CPU 1.18s WALL ( 11012 calls)
fft : 1.28s CPU 1.40s WALL ( 1695 calls)
ffts : 0.03s CPU 0.04s WALL ( 205 calls)
fftw : 18.23s CPU 18.07s WALL ( 116098 calls)
interpolate : 0.19s CPU 0.22s WALL ( 205 calls)
davcio : 0.00s CPU 0.00s WALL ( 40 calls)
Parallel routines
fft_scatter : 7.31s CPU 7.38s WALL ( 117998 calls)
PWSCF : 39.58s CPU 52.35s WALL
This run was terminated on: 15:30:59 26Feb2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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