[Pw_forum] Bands calculation for Silica
Francesco Pelizza
francesco.pelizza at strath.ac.uk
Fri Dec 5 17:48:11 CET 2014
Hello to everyone,
I am Francesco Pelizza, a PhD student at University of Starthclyde
(Glasgow).
I would like to thank you all the developers of the Quantum Espresso
Software package and the expert that offers help on this forum!!
I made some calculation on bands for Silica, just like a process of
learning how to use the software properly and check than everything
works fine.
I followed all the tutorial's procedure (from "hands on tutorial of
quantum espresso") on the main website for quantum espresso.
The problem I have is:
- in the bands plot some strange "crossover" (errant behaviour) appear
and i do not know what it means.
- this problem comes out only when I over come the number of bands by 7,
so like the tutorials shows the settings in the non self consistent
field calculations, I put the nbnd=8, and i have this problem.
(if I leave the nbnd= 7 ore 6 or 5 or 4 or I do not specify the number
of bands I do not have this problem for silicon)
I do not know if is the Ubuntu distribution I have, or a calculation
problem, or a plotting mistake or it can be a sort of a bug of the software.
What did I already do? is to try those changes in the calculations
process (performing the calculations on 3 different machines, 2
workstation directly with Ubuntu on it, and one virtual machine)
I tried those changes:
- Ubuntu 14.04 LTS and 14.10 distributions
- different c++ compilers with "gcc" 4.4, 4.5, 4.6, 4.7 and 4.9
- different fortran compilers with "gfortran" 4.6, 4.7, 4.8, 4.9
- different pseudopotential files
- different automatic and manual k-points setting
- different degauss and smearing settings in the case of Gold only
- running many times the "check-cp.x.j" suite to test if some relevant
informations comes out (always the same in every machine every time, see
below for the message showed in the check suite test)
Everything was performed on the 3 different machines in any single
combination possible, the results never changed.
Some one can give me some suggestion? Or knows How to fix this problem?
Best wishes
Francesco
PS: you can see the input and out file I used to make the calculations,
and the check suite test messages at the end of everything.
Attached there is the bands.ps for silica i have with those strange
crossovers.
The INPUT files are the following
#self consistent calculation input file for silicon
#
#
#
&control
prefix='silicon',
pseudo_dir='/home/francesco-pelizza/Software/Quantum_espresso/espresso-5.1/pseudo'
outdir = '/home/francesco-pelizza/Scrivania/PWscf_self_training/Temp',
/
&system
ibrav= 2, celldm(1) =10.2, nat= 2, ntyp= 1,
ecutwfc = 100.0, ecutrho= 500.0, nbnd =8,
/
&electrons
/
ATOMIC_SPECIES
Si 28.086 Si.vbc.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS
2
0.25 0.25 0.75 3.0
0.25 0.25 0.25 1.0
#non self consistent calculation input file for silicon
#
#
#
&control
prefix='silicon',
pseudo_dir='/home/francesco-pelizza/Software/Quantum_espresso/espresso-5.1/pseudo'
outdir = '/home/francesco-pelizza/Scrivania/PWscf_self_training/Temp',
calculation = 'bands'
/
&system
ibrav= 2, celldm(1) =10.2, nat= 2, ntyp= 1,
ecutwfc = 100.0, ecutrho= 500.0, nbnd= 8,
/
&electrons
/
ATOMIC_SPECIES
Si 28.086 Si.vbc.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS
3
0.0 0.0 0.0 1
1.0 0.0 0.0 2
0.5 0.5 0.5 3
#self consistent calculation output file for silicon
#
#
#
Program PWSCF v.5.1 starts on 5Dec2014 at 16: 6:59
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
Serial version
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
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
Message from routine setup:
no reason to have ecutrho>4*ecutwfc
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1789 1417 397 50237 35749 5161
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 100.0000 Ry
charge density cutoff = 500.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
celldm(1)= 10.200000 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 Si read from file:
/home/francesco/Software/espresso-5.1/pseudo/Si.vbc.UPF
MD5 check sum: d06a52ee316867a20b327bc00851096c
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
24 Sym. Ops. (no inversion) found
(note: 24 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 2
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
k( 2) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
Dense grid: 50237 G-vectors FFT dimensions: ( 54, 54, 54)
Smooth grid: 35749 G-vectors FFT dimensions: ( 45, 45, 45)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.55 Mb ( 4501, 8)
NL pseudopotentials 0.55 Mb ( 4501, 8)
Each V/rho on FFT grid 2.40 Mb ( 157464)
Each G-vector array 0.38 Mb ( 50237)
G-vector shells 0.00 Mb ( 442)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.20 Mb ( 4501, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 8)
Arrays for rho mixing 19.22 Mb ( 157464, 8)
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.2 secs
per-process dynamical memory: 25.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.5
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.76E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
total energy = -15.83715576 Ry
Harris-Foulkes estimate = -15.86074974 Ry
estimated scf accuracy < 0.06814727 Ry
iteration # 2 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.52E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -15.84119351 Ry
Harris-Foulkes estimate = -15.84143168 Ry
estimated scf accuracy < 0.00201419 Ry
iteration # 3 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.52E-05, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -15.84129958 Ry
Harris-Foulkes estimate = -15.84130253 Ry
estimated scf accuracy < 0.00005907 Ry
iteration # 4 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.38E-07, avg # of iterations = 2.5
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.2500 0.2500 0.7500 ( 4470 PWs) bands (ev):
-3.0210 -0.1506 2.6483 4.0152 7.7053 10.6603 12.0241 12.1891
k = 0.2500 0.2500 0.2500 ( 4501 PWs) bands (ev):
-4.9815 2.3039 5.4925 5.4925 8.3000 9.7663 9.7663 13.1762
highest occupied, lowest unoccupied level (ev): 5.4925 7.7053
! total energy = -15.84131278 Ry
Harris-Foulkes estimate = -15.84131269 Ry
estimated scf accuracy < 0.00000028 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.78549777 Ry
hartree contribution = 1.09778926 Ry
xc contribution = -4.82484123 Ry
ewald contribution = -16.89975857 Ry
convergence has been achieved in 4 iterations
Writing output data file silicon.save
init_run : 0.18s CPU 0.19s WALL ( 1 calls)
electrons : 0.92s CPU 0.94s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.05s CPU 0.05s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 0.60s CPU 0.61s WALL ( 5 calls)
sum_band : 0.19s CPU 0.19s WALL ( 5 calls)
v_of_rho : 0.09s CPU 0.09s WALL ( 5 calls)
mix_rho : 0.03s CPU 0.03s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 22 calls)
cegterg : 0.59s CPU 0.59s WALL ( 10 calls)
Called by *egterg:
h_psi : 0.55s CPU 0.56s WALL ( 32 calls)
g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 28 calls)
Called by h_psi:
add_vuspsi : 0.01s CPU 0.01s WALL ( 32 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 32 calls)
fft : 0.11s CPU 0.11s WALL ( 34 calls)
ffts : 0.02s CPU 0.02s WALL ( 10 calls)
fftw : 0.58s CPU 0.57s WALL ( 510 calls)
interpolate : 0.06s CPU 0.06s WALL ( 10 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
PWSCF : 1.16s CPU 1.24s WALL
This run was terminated on: 16: 7: 1 5Dec2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
#non self consistent calculation for silicon
#
#
#
Program PWSCF v.5.1 starts on 5Dec2014 at 16: 9:37
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
Serial version
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
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
Atomic positions and unit cell read from directory:
./silicon.save/
Message from routine setup:
no reason to have ecutrho>4*ecutwfc
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1789 1417 409 50237 35749 5329
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 100.0000 Ry
charge density cutoff = 500.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
celldm(1)= 10.200000 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 Si read from file:
/home/francesco/Software/espresso-5.1/pseudo/Si.vbc.UPF
MD5 check sum: d06a52ee316867a20b327bc00851096c
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
24 Sym. Ops. (no inversion) found
(note: 24 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 3
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.3333333
k( 2) = ( 1.0000000 0.0000000 0.0000000), wk = 0.6666667
k( 3) = ( 0.5000000 0.5000000 0.5000000), wk = 1.0000000
Dense grid: 50237 G-vectors FFT dimensions: ( 54, 54, 54)
Smooth grid: 35749 G-vectors FFT dimensions: ( 45, 45, 45)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.55 Mb ( 4477, 8)
NL pseudopotentials 0.55 Mb ( 4477, 8)
Each V/rho on FFT grid 2.40 Mb ( 157464)
Each G-vector array 0.38 Mb ( 50237)
G-vector shells 0.00 Mb ( 442)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.19 Mb ( 4477, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 8)
The potential is recalculated from file :
./silicon.save/charge-density.dat
Starting wfc are 8 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-08, avg # of iterations = 11.7
total cpu time spent up to now is 0.9 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 4477 PWs) bands (ev):
-5.7969 6.2643 6.2643 6.2643 8.8185 8.8185 8.8185 9.7291
k = 1.0000 0.0000 0.0000 ( 4456 PWs) bands (ev):
-1.5813 -1.5812 3.3524 3.3524 6.8699 6.8700 16.4106 16.4106
k = 0.5000 0.5000 0.5000 ( 4476 PWs) bands (ev):
-3.4024 -0.8073 5.0475 5.0475 7.8100 9.5757 9.5757 13.8276
Writing output data file silicon.save
init_run : 0.13s CPU 0.13s WALL ( 1 calls)
electrons : 0.76s CPU 0.77s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 0.76s CPU 0.77s WALL ( 1 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 3 calls)
cegterg : 0.68s CPU 0.69s WALL ( 3 calls)
Called by *egterg:
h_psi : 0.62s CPU 0.62s WALL ( 41 calls)
g_psi : 0.01s CPU 0.01s WALL ( 35 calls)
cdiaghg : 0.01s CPU 0.01s WALL ( 38 calls)
Called by h_psi:
add_vuspsi : 0.01s CPU 0.01s WALL ( 41 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 41 calls)
fft : 0.01s CPU 0.01s WALL ( 4 calls)
ffts : 0.00s CPU 0.00s WALL ( 1 calls)
fftw : 0.53s CPU 0.54s WALL ( 478 calls)
interpolate : 0.01s CPU 0.01s WALL ( 1 calls)
davcio : 0.00s CPU 0.00s WALL ( 3 calls)
PWSCF : 0.97s CPU 1.01s WALL
This run was terminated on: 16: 9:38 5Dec2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
#"bands.dat" file
#
#
#
&plot nbnd= 8, nks= 36 /
0.500000 0.500000 0.500000
-3.402 -0.807 5.047 5.047 7.810 9.576 9.576 13.828
0.400000 0.400000 0.400000
-3.874 -0.086 5.120 5.120 7.891 9.656 9.656 13.952
0.300000 0.300000 0.300000
-4.642 1.421 5.334 5.334 8.129 9.786 9.786 13.847
0.200000 0.200000 0.200000
-5.270 3.233 5.674 5.674 8.491 9.627 9.627 12.333
0.100000 0.100000 0.100000
-5.664 5.115 6.061 6.061 8.842 9.116 9.116 10.615
0.000000 0.000000 0.000000
-5.797 6.264 6.264 6.264 8.819 8.819 8.819 9.729
0.000000 0.000000 0.100000
-5.752 5.992 6.083 6.083 8.706 9.053 9.053 9.990
0.000000 0.000000 0.200000
-5.619 5.345 5.673 5.673 8.418 9.623 9.623 10.525
0.000000 0.000000 0.300000
-5.398 4.538 5.200 5.200 8.046 10.358 10.358 10.695
0.000000 0.000000 0.400000
-5.090 3.668 4.742 4.742 7.665 11.176 11.176 10.113
0.000000 0.000000 0.500000
-4.697 2.772 4.333 4.333 7.321 12.042 12.042 9.328
0.000000 0.000000 0.600000
-4.221 1.867 3.987 3.987 7.043 12.939 12.939 8.592
0.000000 0.000000 0.700000
-3.667 0.967 3.712 3.712 6.848 13.858 13.858 7.967
0.000000 0.000000 0.800000
-3.038 0.084 3.513 3.513 6.748 14.796 14.796 7.472
0.000000 0.000000 0.900000
-2.340 -0.770 3.393 3.393 6.753 15.735 15.735 7.108
0.000000 0.000000 1.000000
-1.581 -1.581 3.352 3.352 6.870 16.411 16.411 6.870
0.000000 0.100000 1.000000
-1.566 -1.566 3.220 3.220 7.112 15.944 15.944 7.112
0.000000 0.200000 1.000000
-1.523 -1.523 2.920 2.920 7.746 14.766 14.766 7.746
0.000000 0.300000 1.000000
-1.468 -1.468 2.606 2.606 8.623 8.623 13.458 13.458
0.000000 0.400000 1.000000
-1.421 -1.421 2.381 2.381 9.640 9.640 12.185 12.186
0.000000 0.500000 1.000000
-1.402 -1.402 2.299 2.299 10.463 10.463 11.278 11.278
0.000000 0.600000 1.000000
-1.421 -1.421 2.381 2.381 9.640 9.640 12.185 12.186
0.000000 0.700000 1.000000
-1.468 -1.468 2.606 2.606 8.623 8.623 13.458 13.458
0.000000 0.800000 1.000000
-1.523 -1.523 2.920 2.920 7.746 7.746 14.766 14.766
0.000000 0.900000 1.000000
-1.566 -1.566 3.220 3.220 7.112 7.112 15.944 15.944
0.000000 1.000000 1.000000
-1.581 -1.581 3.352 3.352 6.870 6.870 16.411 16.411
0.000000 0.900000 0.900000
-1.618 -1.486 2.846 3.424 6.953 7.666 15.659 15.945
0.000000 0.800000 0.800000
-1.797 -1.201 2.083 3.635 7.198 9.359 14.395 14.910
0.000000 0.700000 0.700000
-2.247 -0.727 1.725 3.973 7.592 11.362 13.154 13.663
0.000000 0.600000 0.600000
-2.943 -0.069 1.881 4.413 8.106 12.256 12.034 13.116
0.000000 0.500000 0.500000
-3.712 0.770 2.411 4.913 8.674 11.360 11.065 12.400
0.000000 0.400000 0.400000
-4.423 1.781 3.184 5.406 9.153 10.544 10.263 11.983
0.000000 0.300000 0.300000
-5.010 2.948 4.105 5.816 9.348 9.878 9.633 11.900
0.000000 0.200000 0.200000
-5.443 4.236 5.070 6.087 9.275 9.357 9.181 11.498
0.000000 0.100000 0.100000
-5.708 5.529 5.902 6.225 9.077 8.980 8.909 10.322
0.000000 0.000000 0.000000
-5.797 6.264 6.264 6.264 8.819 8.819 8.819 9.729
#check suite test messages (the same for every single machine tested
(all the test not mentioned were passed successfully) every single
compiler showed the same results for the check test suite
#
#
#
Checking h2o-mt-blyp....1..2..3..4.
discrepancy in total energy detected
Reference: -17.178420, You got: -17.178417
discrepancy in total energy detected
Reference: -17.177390, You got: -17.177392
discrepancy in total energy detected
Reference: -17.177650, You got: -17.177647
discrepancy in total energy detected
Reference: -17.178190, You got: -17.178187
Checking o2-us-para-pbe....1..2..3..4..5..6.
discrepancy in total energy detected
Reference: -31.673850, You got: -31.673847
discrepancy in total energy detected
Reference: -31.755080, You got: -31.755079
discrepancy in total energy detected
Reference: -31.755080, You got: -31.755079
discrepancy in total energy detected
Reference: -31.715040, You got: -31.715042
discrepancy in total energy detected
Reference: -31.723220, You got: -31.723218
discrepancy in total energy detected
Reference: -31.741220, You got: -31.741217
discrepancy in stress detected
Reference: 9.84946054 , You got: 9.84946055
Checking sio2-us-lda....1..2..3..4.
1 passed
discrepancy in total energy detected
Reference: -211.981900, You got: -211.981897
discrepancy in total energy detected
Reference: -212.033000, You got: -212.032996
discrepancy in stress detected
Reference: -5.25462864 , You got: -5.25462878
discrepancy in total energy detected
Reference: -212.014040, You got: -212.014036
discrepancy in stress detected
Reference: 3.97164260 , You got: 3.97164232
Checking si-vbc-lda....1..2..3.
1 passed
discrepancy in total energy detected
Reference: -31.153180, You got: -31.153175
discrepancy in stress detected
Reference: -2.98537622 , You got: -2.98537623
discrepancy in total energy detected
Reference: -31.354270, You got: -31.354269
Total wall time (s) spent in this run: 533.63
Reference : 516.42
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