Dear sir,
I am running the calculation through yambo-py. Here is my input file and
log file.
Regards,
Himani Mishra
On Wed, Apr 5, 2017 at 4:57 PM, Bramha Pandey <[email protected]>
wrote:
> Dear Himani, without seeing input and output file, it is hard to say
> anything. Mean while you can increase the nstep(see control flag for nstep)
> of the relaxtion which is default 100 in qe run.
>
> On Apr 5, 2017 4:34 PM, "Himani Mishra" <[email protected]> wrote:
>
> Dear sir,
>
> I am doing vc-relax for a vacancy induced monolayer Mos2 structure but the
> relaxation is not converging giving error after 100 self consistent runs.
> I have tried to vary the values of forc_conv_thr and etot_conv_thr but it
> is not making any difference. Can you tell me where is the problem?
>
> Regards,
> Himani Mishra
> IIIT Allahabad
>
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>
>
>
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#
# Author: Henrique Pereira Coutada Miranda
# Run a MoS2 groundstate calculation using Quantum Espresso
#
from __future__ import print_function, division
from qepy import *
import argparse
import sys
scf_kpoints = [8,8,1]
nscf_kpoints = [8,8,1]
dg_kpoints = [16,16,1]
pw = 'pw.x'
ph = 'ph.x'
matdyn = 'matdyn.x'
q2r = 'q2r.x'
prefix = 'mos2'
npoints = 20
p = Path([ [[0.0, 0.0, 0.0],'G'],
[[0.5, 0.0, 0.0],'M'],
[[0.333,0.333,0.0],'K'],
[[0.0, 0.0, 0.0],'G']], [int(npoints*2),int(npoints),int(sqrt(5)*npoints)])
#
# Create the input files
#
def get_inputfile():
""" Define a Quantum espresso input file for MoS2
"""
qe = PwIn()
qe.atoms = [['Mo',[0.2500000000, 0.1443375673, 1.8466525124]],
[ 'S',[0.2500000000, -0.1443375673, 1.5957262056]],
[ 'S',[0.2500000000, -0.1443375673, 2.0975788192]],
['Mo',[0.5000000000, 0.5773502692, 1.8466525124]],
[ 'S',[0.5000000000, 0.2886751346, 1.5957262056]],
['Mo',[0.5000000000, -0.2886751346, 1.8466525124]],
[ 'S',[0.5000000000, -0.5773502692, 1.5957262056]],
[ 'S',[0.5000000000, -0.5773502692, 2.0975788192]],
['Mo',[0.7500000000, 0.1443375673, 1.8466525124]],
[ 'S',[0.7500000000, -0.1443375673, 1.5957262056]],
[ 'S',[0.7500000000, -0.1443375673, 2.0975788192,]]]
qe.atypes = {'Mo': [95.940000, "Mo-sp_r.upf"],
'S': [32.065000, "S_r.upf"]}
qe.control['prefix'] = "'mos2'"
qe.control['wf_collect'] = '.true.'
qe.control['nstep'] = 150
qe.control['verbosity'] = "'high'"
qe.control['forc_conv_thr'] = 0.01
qe.control['etot_conv_thr'] = 0.0001
qe.system['celldm(1)'] = 11.9445808882
qe.system['celldm(3)'] = 3.6932983167
qe.system['ecutwfc'] = 80
qe.system['esm_bc'] = "'bc1'"
#qe.system['input_dft'] = "'PBE'"
qe.system['vdw_corr'] = "'Grimme-D2'"
#qe.system['noncolin'] = '.true.'
#qe.system['lspinorb'] = '.true.'
qe.system['nat'] = 11
qe.system['ntyp'] = 2
qe.system['ibrav'] = 4
qe.kpoints = scf_kpoints
qe.electrons['conv_thr'] = 1e-15
#qe.electrons['diagonalization'] = "'david'"
#qe.electrons['mixing_mode'] = "'plain'"
#qe.electrons['mixing_beta'] = 0.7
return qe
#relax
def relax():
if not os.path.isdir('relax'):
os.mkdir('relax')
qe = get_inputfile()
qe.control['calculation'] = "'vc-relax'"
qe.ions['ion_dynamics'] = "'bfgs'"
qe.cell['cell_dynamics'] = "'bfgs'"
qe.cell['cell_dofree'] = "'2Dxy'"
#qe.cell['cell_factor'] = 10
qe.kpoints = scf_kpoints
qe.write('relax/%s.scf'%prefix)
#scf
def scf():
if not os.path.isdir('scf'):
os.mkdir('scf')
qe = get_inputfile()
qe.control['calculation'] = "'scf'"
qe.write('scf/%s.scf'%prefix)
#nscf
def nscf_kpoints_folder(kpoints,folder):
if not os.path.isdir(folder):
os.mkdir(folder)
qe = get_inputfile()
qe.control['calculation'] = "'nscf'"
qe.electrons['diago_full_acc'] = ".true."
qe.electrons['conv_thr'] = 1e-15
qe.system['nbnd'] = 200
qe.system['force_symmorphic'] = ".true."
qe.kpoints = kpoints
qe.write('nscf/%s.nscf'%prefix)
#nscf
def nscf():
nscf_kpoints_folder(nscf_kpoints,'nscf')
def nscf_double():
nscf_kpoints_folder(dg_kpoints,'nscf_double')
#bands
def bands():
if not os.path.isdir('bands'):
os.mkdir('bands')
qe = get_inputfile()
qe.control['calculation'] = "'bands'"
qe.electrons['diago_full_acc'] = ".true."
qe.electrons['conv_thr'] = 1e-8
qe.system['nbnd'] = 200
qe.system['force_symmorphic'] = ".true."
qe.ktype = 'crystal'
qe.set_path(p)
qe.write('bands/%s.bands'%prefix)
def update_positions(pathin,pathout):
""" update the positions of the atoms in the scf file using the output of the relaxation loop
"""
e = PwXML('mos2',path=pathin)
pos = e.get_scaled_positions()
q = PwIn('%s/mos2.scf'%pathin)
print("old celldm(1)", q.system['celldm(1)'])
q.system['celldm(1)'] = e.cell[0][0]
print("new celldm(1)", q.system['celldm(1)'])
q.atoms = zip([a[0] for a in q.atoms],pos)
q.write('%s/mos2.scf'%pathout)
def run_relax(nthreads=1):
print("running relax:")
os.system("cd relax; mpirun -np %d %s -inp mos2.scf > relax.log"%(nthreads,pw)) #relax
update_positions('relax','scf')
print("done!")
def run_scf(nthreads=1):
print("running scf:")
os.system("cd scf; mpirun -np %d %s -inp mos2.scf > scf.log"%(nthreads,pw)) #scf
print("done!")
def run_nscf(nthreads=1):
print("running nscf:")
os.system("cp -r scf/mos2.save nscf/") #nscf
os.system("cd nscf; mpirun -np %d %s -inp mos2.nscf -nk %d > nscf.log"%(nthreads,pw,nthreads)) #nscf
print("done!")
def run_nscf_double(nthreads=1):
print("running nscf_double:")
os.system("cp -r scf/mos2.save nscf_double/") #nscf
os.system("cd nscf_double; mpirun -np %d %s -inp mos2.nscf -nk %d > nscf_double.log"%(nthreads,pw,nthreads)) #nscf
print("done!")
def run_bands(nthreads=1):
print("running bands:")
os.system("cp -r scf/%s.save bands/"%prefix)
os.system("cd bands; mpirun -np %d %s -inp %s.bands -nk %d > bands.log"%(nthreads,pw,prefix,nthreads))
print("done!")
def run_plot():
print("running plotting:")
xml = PwXML(prefix=prefix,path='bands')
xml.plot_eigen(p)
if __name__ == "__main__":
#parse options
parser = argparse.ArgumentParser(description='Test the yambopy script.')
parser.add_argument('-r' ,'--relax', action="store_true", help='Structural relaxation')
parser.add_argument('-s' ,'--scf', action="store_true", help='Self-consistent calculation')
parser.add_argument('-n' ,'--nscf', action="store_true", help='Non-self consistent calculation')
parser.add_argument('-n2','--nscf_double', action="store_true", help='Non-self consistent calculation for the double grid')
parser.add_argument('-b' ,'--bands', action="store_true", help='Calculate band-structure')
parser.add_argument('-o' ,'--orbitals', action="store_true", help='Plot band structure with orbital weights')
parser.add_argument('-p' ,'--phonon', action="store_true", help='Phonon calculation')
parser.add_argument('-d' ,'--dispersion', action="store_true", help='Phonon dispersion')
parser.add_argument('-t' ,'--nthreads', help='Number of threads', default=4 )
args = parser.parse_args()
if len(sys.argv)==1:
parser.print_help()
sys.exit(1)
# create input files and folders
scf()
if args.relax:
relax()
run_relax(args.nthreads)
if args.scf:
run_scf(args.nthreads)
if args.nscf:
nscf()
run_nscf(args.nthreads)
if args.nscf_double:
dg()
run_dg(args.nthreads)
if args.phonon:
phonons()
run_phonon(args.nthreads)
if args.dispersion: dispersion()
if args.bands:
bands()
run_bands(args.nthreads)
run_plot()
if args.orbitals:
orbitals()
Program PWSCF v.6.0 (svn rev. 13079) starts on 4Apr2017 at 17:39:18
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 mos2.scf
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
-------------------------------------
Parameters for Dispersion Correction:
-------------------------------------
atom VdW radius C_6
Mo 3.097 855.833
S 3.180 193.230
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 779 779 211 131608 131608 18373
Max 783 783 212 131611 131611 18390
Sum 3121 3121 847 526439 526439 73541
bravais-lattice index = 4
lattice parameter (alat) = 11.9446 a.u.
unit-cell volume = 5450.7689 (a.u.)^3
number of atoms/cell = 11
number of atomic types = 2
number of electrons = 98.00
number of Kohn-Sham states= 49
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
convergence threshold = 1.0E-15
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
nstep = 50
celldm(1)= 11.944581 celldm(2)= 0.000000 celldm(3)= 3.693298
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) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 3.693298 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 -0.000000 0.270761 )
PseudoPot. # 1 for Mo read from file:
/home/sitangshu/espresso/pseudo/Mo-sp_r.upf
MD5 check sum: 8286f9aee57ec46ca0812e183793e7fc
Pseudo is Norm-conserving + core correction, Zval = 14.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1640 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 2 for S read from file:
/home/sitangshu/espresso/pseudo/S_r.upf
MD5 check sum: 0ff761cefee547ca71c89ed817111276
Pseudo is Norm-conserving + core correction, Zval = 6.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1146 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
atomic species valence mass pseudopotential
Mo 14.00 95.94000 Mo( 1.00)
S 6.00 32.06500 S ( 1.00)
No symmetry found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
point group C_1 (1)
there are 1 classes
the character table:
E
A 1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
Cartesian axes
site n. atom positions (alat units)
1 Mo tau( 1) = ( 0.1778312 0.1250000 6.8202386 )
2 S tau( 2) = ( 0.3221688 -0.1250000 5.8934929 )
3 S tau( 3) = ( 0.3221688 -0.1250000 7.7469843 )
4 Mo tau( 4) = ( 0.2113249 0.5000000 6.8202386 )
5 S tau( 5) = ( 0.3556624 0.2500000 5.8934929 )
6 Mo tau( 6) = ( 0.6443376 -0.2500000 6.8202386 )
7 S tau( 7) = ( 0.7886751 -0.5000000 5.8934929 )
8 S tau( 8) = ( 0.7886751 -0.5000000 7.7469843 )
9 Mo tau( 9) = ( 0.6778312 0.1250000 6.8202386 )
10 S tau( 10) = ( 0.8221688 -0.1250000 5.8934929 )
11 S tau( 11) = ( 0.8221688 -0.1250000 7.7469843 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Mo tau( 1) = ( 0.2500000 0.1443376 1.8466525 )
2 S tau( 2) = ( 0.2500000 -0.1443376 1.5957262 )
3 S tau( 3) = ( 0.2500000 -0.1443376 2.0975788 )
4 Mo tau( 4) = ( 0.5000000 0.5773503 1.8466525 )
5 S tau( 5) = ( 0.5000000 0.2886751 1.5957262 )
6 Mo tau( 6) = ( 0.5000000 -0.2886751 1.8466525 )
7 S tau( 7) = ( 0.5000000 -0.5773503 1.5957262 )
8 S tau( 8) = ( 0.5000000 -0.5773503 2.0975788 )
9 Mo tau( 9) = ( 0.7500000 0.1443376 1.8466525 )
10 S tau( 10) = ( 0.7500000 -0.1443376 1.5957262 )
11 S tau( 11) = ( 0.7500000 -0.1443376 2.0975788 )
number of k points= 34
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0625000
k( 3) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0625000
k( 4) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0625000
k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500
k( 6) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0625000
k( 7) = ( 0.1250000 0.3608439 0.0000000), wk = 0.0625000
k( 8) = ( 0.1250000 0.5051815 0.0000000), wk = 0.0625000
k( 9) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0625000
k( 10) = ( 0.2500000 0.5773503 0.0000000), wk = 0.0625000
k( 11) = ( -0.1250000 0.0721688 0.0000000), wk = 0.0625000
k( 12) = ( 0.1250000 0.0721688 0.0000000), wk = 0.0625000
k( 13) = ( -0.2500000 0.1443376 0.0000000), wk = 0.0625000
k( 14) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0625000
k( 15) = ( -0.3750000 0.2165064 0.0000000), wk = 0.0625000
k( 16) = ( 0.3750000 0.2165064 0.0000000), wk = 0.0625000
k( 17) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0312500
k( 18) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0312500
k( 19) = ( -0.1250000 0.2165064 0.0000000), wk = 0.0625000
k( 20) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000
k( 21) = ( -0.1250000 0.3608439 0.0000000), wk = 0.0625000
k( 22) = ( -0.2500000 0.2886751 0.0000000), wk = 0.0625000
k( 23) = ( 0.3750000 0.0721688 0.0000000), wk = 0.0625000
k( 24) = ( -0.2500000 -0.2886751 0.0000000), wk = 0.0625000
k( 25) = ( 0.3750000 -0.0721688 0.0000000), wk = 0.0625000
k( 26) = ( -0.1250000 0.5051815 0.0000000), wk = 0.0625000
k( 27) = ( -0.3750000 0.3608439 0.0000000), wk = 0.0625000
k( 28) = ( 0.5000000 0.1443376 0.0000000), wk = 0.0625000
k( 29) = ( -0.3750000 -0.3608439 0.0000000), wk = 0.0625000
k( 30) = ( 0.5000000 -0.1443376 0.0000000), wk = 0.0625000
k( 31) = ( -0.2500000 0.4330127 0.0000000), wk = 0.0625000
k( 32) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
k( 33) = ( -0.3750000 0.5051815 0.0000000), wk = 0.0625000
k( 34) = ( 0.6250000 0.0721688 0.0000000), wk = 0.0625000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0625000
k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000
k( 4) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0625000
k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500
k( 6) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0625000
k( 7) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000
k( 8) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000
k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000
k( 10) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0625000
k( 11) = ( -0.1250000 0.1250000 0.0000000), wk = 0.0625000
k( 12) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0625000
k( 13) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0625000
k( 14) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000
k( 15) = ( -0.3750000 0.3750000 0.0000000), wk = 0.0625000
k( 16) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0625000
k( 17) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0312500
k( 18) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500
k( 19) = ( -0.1250000 0.2500000 0.0000000), wk = 0.0625000
k( 20) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0625000
k( 21) = ( -0.1250000 0.3750000 0.0000000), wk = 0.0625000
k( 22) = ( -0.2500000 0.3750000 0.0000000), wk = 0.0625000
k( 23) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0625000
k( 24) = ( -0.2500000 -0.1250000 0.0000000), wk = 0.0625000
k( 25) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0625000
k( 26) = ( -0.1250000 0.5000000 0.0000000), wk = 0.0625000
k( 27) = ( -0.3750000 0.5000000 0.0000000), wk = 0.0625000
k( 28) = ( 0.5000000 -0.1250000 0.0000000), wk = 0.0625000
k( 29) = ( -0.3750000 -0.1250000 0.0000000), wk = 0.0625000
k( 30) = ( 0.5000000 -0.3750000 0.0000000), wk = 0.0625000
k( 31) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0625000
k( 32) = ( 0.5000000 -0.2500000 0.0000000), wk = 0.0625000
k( 33) = ( -0.3750000 0.6250000 0.0000000), wk = 0.0625000
k( 34) = ( 0.6250000 -0.2500000 0.0000000), wk = 0.0625000
Dense grid: 526439 G-vectors FFT dimensions: ( 72, 72, 256)
Estimated max dynamical RAM per process > 608.68Mb
Estimated total allocated dynamical RAM > 2434.73Mb
Initial potential from superposition of free atoms
starting charge 97.99403, renormalised to 98.00000
negative rho (up, down): 1.874E-05 0.000E+00
Starting wfc are 68 randomized atomic wfcs
total cpu time spent up to now is 138.0 secs
per-process dynamical memory: 567.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
total cpu time spent up to now is 389.2 secs
total energy = -662.81548512 Ry
Harris-Foulkes estimate = -678.11556652 Ry
estimated scf accuracy < 18.19005594 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.3
total cpu time spent up to now is 807.6 secs
total energy = -652.90547475 Ry
Harris-Foulkes estimate = -736.66508734 Ry
estimated scf accuracy < 447.61711254 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 12.8
total cpu time spent up to now is 1274.6 secs
total energy = -659.54042847 Ry
Harris-Foulkes estimate = -683.78662879 Ry
estimated scf accuracy < 213.54255113 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.9
total cpu time spent up to now is 1616.4 secs
total energy = -670.41569744 Ry
Harris-Foulkes estimate = -684.37904489 Ry
estimated scf accuracy < 131.72351385 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.8
total cpu time spent up to now is 1922.5 secs
total energy = -672.56225262 Ry
Harris-Foulkes estimate = -676.22066094 Ry
estimated scf accuracy < 60.67956008 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.9
total cpu time spent up to now is 2196.4 secs
total energy = -674.71544685 Ry
Harris-Foulkes estimate = -675.68441056 Ry
estimated scf accuracy < 4.82112169 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.92E-03, avg # of iterations = 3.3
total cpu time spent up to now is 2396.4 secs
total energy = -674.67301355 Ry
Harris-Foulkes estimate = -675.03074530 Ry
estimated scf accuracy < 3.29307059 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.36E-03, avg # of iterations = 2.8
total cpu time spent up to now is 2588.0 secs
total energy = -674.52866252 Ry
Harris-Foulkes estimate = -674.78464012 Ry
estimated scf accuracy < 2.23671231 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.28E-03, avg # of iterations = 6.1
total cpu time spent up to now is 2811.5 secs
total energy = -674.99083784 Ry
Harris-Foulkes estimate = -675.12710447 Ry
estimated scf accuracy < 2.28396332 Ry
iteration # 10 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.28E-03, avg # of iterations = 1.5
total cpu time spent up to now is 2995.9 secs
total energy = -674.83764359 Ry
Harris-Foulkes estimate = -675.01519141 Ry
estimated scf accuracy < 2.05135844 Ry
iteration # 11 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.09E-03, avg # of iterations = 1.2
total cpu time spent up to now is 3179.8 secs
total energy = -674.79889547 Ry
Harris-Foulkes estimate = -674.86089505 Ry
estimated scf accuracy < 1.58113874 Ry
iteration # 12 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.61E-03, avg # of iterations = 1.0
total cpu time spent up to now is 3359.7 secs
total energy = -674.68600660 Ry
Harris-Foulkes estimate = -674.80643146 Ry
estimated scf accuracy < 1.48851658 Ry
iteration # 13 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.52E-03, avg # of iterations = 1.2
total cpu time spent up to now is 3537.8 secs
total energy = -674.67106443 Ry
Harris-Foulkes estimate = -674.69813041 Ry
estimated scf accuracy < 1.23931937 Ry
iteration # 14 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.26E-03, avg # of iterations = 1.4
total cpu time spent up to now is 3719.6 secs
total energy = -674.71013394 Ry
Harris-Foulkes estimate = -674.74676520 Ry
estimated scf accuracy < 0.50874436 Ry
iteration # 15 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 6.4
total cpu time spent up to now is 3954.3 secs
total energy = -675.41206040 Ry
Harris-Foulkes estimate = -675.48529457 Ry
estimated scf accuracy < 7.48486083 Ry
iteration # 16 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 1.4
total cpu time spent up to now is 4136.5 secs
total energy = -675.34667080 Ry
Harris-Foulkes estimate = -675.41851067 Ry
estimated scf accuracy < 7.49765957 Ry
iteration # 17 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 1.0
total cpu time spent up to now is 4313.8 secs
total energy = -675.63479795 Ry
Harris-Foulkes estimate = -675.34795272 Ry
estimated scf accuracy < 7.39560721 Ry
iteration # 18 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 9.0
total cpu time spent up to now is 4541.5 secs
total energy = -675.78880505 Ry
Harris-Foulkes estimate = -675.87001178 Ry
estimated scf accuracy < 18.24582625 Ry
iteration # 19 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 4.5
total cpu time spent up to now is 4734.1 secs
total energy = -675.78303754 Ry
Harris-Foulkes estimate = -675.81000211 Ry
estimated scf accuracy < 18.49146518 Ry
iteration # 20 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 1.0
total cpu time spent up to now is 4907.3 secs
total energy = -676.02986861 Ry
Harris-Foulkes estimate = -675.78466933 Ry
estimated scf accuracy < 18.45128997 Ry
iteration # 21 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 1.2
total cpu time spent up to now is 5080.9 secs
total energy = -675.97246800 Ry
Harris-Foulkes estimate = -676.03391871 Ry
estimated scf accuracy < 19.23547129 Ry
iteration # 22 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 1.0
total cpu time spent up to now is 5256.7 secs
total energy = -675.73846810 Ry
Harris-Foulkes estimate = -675.97323758 Ry
estimated scf accuracy < 19.16786540 Ry
iteration # 23 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 1.2
negative rho (up, down): 7.940E-05 0.000E+00
total cpu time spent up to now is 5437.4 secs
total energy = -674.26322763 Ry
Harris-Foulkes estimate = -675.74119456 Ry
estimated scf accuracy < 18.81510725 Ry
iteration # 24 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 9.6
negative rho (up, down): 3.878E-05 0.000E+00
total cpu time spent up to now is 5776.9 secs
total energy = -675.98471905 Ry
Harris-Foulkes estimate = -676.80328478 Ry
estimated scf accuracy < 25.62411436 Ry
iteration # 25 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 5.0
negative rho (up, down): 2.185E-05 0.000E+00
total cpu time spent up to now is 5984.1 secs
total energy = -676.14754348 Ry
Harris-Foulkes estimate = -676.03217704 Ry
estimated scf accuracy < 21.71689328 Ry
iteration # 26 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 2.2
total cpu time spent up to now is 6166.1 secs
total energy = -674.05568926 Ry
Harris-Foulkes estimate = -676.16036413 Ry
estimated scf accuracy < 22.37928801 Ry
iteration # 27 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 12.0
total cpu time spent up to now is 6550.7 secs
total energy = -675.78952710 Ry
Harris-Foulkes estimate = -679.48574649 Ry
estimated scf accuracy < 146.16655433 Ry
iteration # 28 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 3 eigenvalues not converged
ethr = 5.19E-04, avg # of iterations = 16.9
total cpu time spent up to now is 6837.4 secs
total energy = -674.56998423 Ry
Harris-Foulkes estimate = -676.30546541 Ry
estimated scf accuracy < 78.52993106 Ry
iteration # 29 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 5.19E-04, avg # of iterations = 14.0
total cpu time spent up to now is 7140.3 secs
total energy = -674.95022738 Ry
Harris-Foulkes estimate = -675.61513355 Ry
estimated scf accuracy < 15.44544890 Ry
iteration # 30 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 5.19E-04, avg # of iterations = 10.6
total cpu time spent up to now is 7413.6 secs
total energy = -674.43423527 Ry
Harris-Foulkes estimate = -675.41303289 Ry
estimated scf accuracy < 12.15381944 Ry
iteration # 31 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 9.9
total cpu time spent up to now is 7693.2 secs
total energy = -675.01033055 Ry
Harris-Foulkes estimate = -675.49034852 Ry
estimated scf accuracy < 12.57072467 Ry
iteration # 32 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 5.19E-04, avg # of iterations = 7.1
total cpu time spent up to now is 7899.0 secs
total energy = -674.88581009 Ry
Harris-Foulkes estimate = -675.06701131 Ry
estimated scf accuracy < 7.32863447 Ry
iteration # 33 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 5.19E-04, avg # of iterations = 12.1
total cpu time spent up to now is 8145.5 secs
total energy = -675.07465650 Ry
Harris-Foulkes estimate = -675.17473876 Ry
estimated scf accuracy < 1.27163233 Ry
iteration # 34 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 3.4
total cpu time spent up to now is 8332.2 secs
total energy = -675.08157180 Ry
Harris-Foulkes estimate = -675.09250806 Ry
estimated scf accuracy < 0.80406150 Ry
iteration # 35 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 1.0
total cpu time spent up to now is 8507.0 secs
total energy = -674.84993894 Ry
Harris-Foulkes estimate = -675.08363215 Ry
estimated scf accuracy < 0.78118023 Ry
iteration # 36 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 9.4
total cpu time spent up to now is 8811.3 secs
total energy = -674.79652427 Ry
Harris-Foulkes estimate = -675.70414299 Ry
estimated scf accuracy < 28.42251117 Ry
iteration # 37 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 7.8
negative rho (up, down): 3.445E-07 0.000E+00
total cpu time spent up to now is 9054.6 secs
total energy = -675.37959191 Ry
Harris-Foulkes estimate = -675.06378966 Ry
estimated scf accuracy < 11.34920872 Ry
iteration # 38 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 8.9
total cpu time spent up to now is 9295.8 secs
total energy = -674.53505228 Ry
Harris-Foulkes estimate = -675.54271452 Ry
estimated scf accuracy < 15.65453572 Ry
iteration # 39 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 5.19E-04, avg # of iterations = 11.2
total cpu time spent up to now is 9593.6 secs
total energy = -675.04714802 Ry
Harris-Foulkes estimate = -675.08498426 Ry
estimated scf accuracy < 0.73700586 Ry
iteration # 40 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 4.3
total cpu time spent up to now is 9785.2 secs
total energy = -675.07258426 Ry
Harris-Foulkes estimate = -675.08915451 Ry
estimated scf accuracy < 0.64503024 Ry
iteration # 41 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 1.0
negative rho (up, down): 4.215E-08 0.000E+00
total cpu time spent up to now is 9958.3 secs
total energy = -674.94179810 Ry
Harris-Foulkes estimate = -675.07498176 Ry
estimated scf accuracy < 0.59171061 Ry
iteration # 42 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 7.9
total cpu time spent up to now is 10208.5 secs
total energy = -674.96505417 Ry
Harris-Foulkes estimate = -675.57440810 Ry
estimated scf accuracy < 11.82296976 Ry
iteration # 43 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 10.4
total cpu time spent up to now is 10448.8 secs
total energy = -675.07691839 Ry
Harris-Foulkes estimate = -675.10086822 Ry
estimated scf accuracy < 3.65893786 Ry
iteration # 44 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 1.0
total cpu time spent up to now is 10621.8 secs
total energy = -675.04301981 Ry
Harris-Foulkes estimate = -675.07966217 Ry
estimated scf accuracy < 3.61784604 Ry
iteration # 45 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 1.0
total cpu time spent up to now is 10796.5 secs
total energy = -675.05766775 Ry
Harris-Foulkes estimate = -675.04644913 Ry
estimated scf accuracy < 3.60401310 Ry
iteration # 46 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 1.4
total cpu time spent up to now is 10973.7 secs
total energy = -675.06183069 Ry
Harris-Foulkes estimate = -675.06440256 Ry
estimated scf accuracy < 3.70409672 Ry
iteration # 47 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 3 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 5.19E-04, avg # of iterations = 16.5
total cpu time spent up to now is 11265.8 secs
total energy = -674.98019189 Ry
Harris-Foulkes estimate = -675.49972463 Ry
estimated scf accuracy < 16.68731230 Ry
iteration # 48 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 5.19E-04, avg # of iterations = 10.7
total cpu time spent up to now is 11489.6 secs
total energy = -674.95365287 Ry
Harris-Foulkes estimate = -675.13351703 Ry
estimated scf accuracy < 7.38878032 Ry
iteration # 49 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 9.2
total cpu time spent up to now is 11740.2 secs
total energy = -675.03196128 Ry
Harris-Foulkes estimate = -675.10587769 Ry
estimated scf accuracy < 3.12950230 Ry
iteration # 50 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 2.5
total cpu time spent up to now is 11924.6 secs
total energy = -675.01637773 Ry
Harris-Foulkes estimate = -675.04234164 Ry
estimated scf accuracy < 2.48714859 Ry
iteration # 51 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 1.6
total cpu time spent up to now is 12101.7 secs
total energy = -675.04305036 Ry
Harris-Foulkes estimate = -675.02272957 Ry
estimated scf accuracy < 2.16073275 Ry
iteration # 52 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 1.0
total cpu time spent up to now is 12274.2 secs
total energy = -675.04131966 Ry
Harris-Foulkes estimate = -675.04698360 Ry
estimated scf accuracy < 2.18508137 Ry
iteration # 53 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 1.0
total cpu time spent up to now is 12450.4 secs
total energy = -675.03539105 Ry
Harris-Foulkes estimate = -675.04349304 Ry
estimated scf accuracy < 2.15857906 Ry
iteration # 54 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 2.3
total cpu time spent up to now is 12629.8 secs
total energy = -675.04426862 Ry
Harris-Foulkes estimate = -675.04762352 Ry
estimated scf accuracy < 1.77451692 Ry
iteration # 55 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 1.5
total cpu time spent up to now is 12804.6 secs
total energy = -674.83053843 Ry
Harris-Foulkes estimate = -675.05049956 Ry
estimated scf accuracy < 1.65125273 Ry
iteration # 56 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 7.1
total cpu time spent up to now is 13054.3 secs
total energy = -675.15491640 Ry
Harris-Foulkes estimate = -675.76640717 Ry
estimated scf accuracy < 16.48667360 Ry
iteration # 57 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 2.7
total cpu time spent up to now is 13236.3 secs
total energy = -674.58294809 Ry
Harris-Foulkes estimate = -675.17327681 Ry
estimated scf accuracy < 15.06225949 Ry
iteration # 58 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 12.8
total cpu time spent up to now is 13554.4 secs
total energy = -673.98588936 Ry
Harris-Foulkes estimate = -676.74057072 Ry
estimated scf accuracy < 67.13394208 Ry
iteration # 59 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 5.19E-04, avg # of iterations = 12.6
total cpu time spent up to now is 13840.3 secs
total energy = -674.64637020 Ry
Harris-Foulkes estimate = -674.73563034 Ry
estimated scf accuracy < 13.52316939 Ry
iteration # 60 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 2.9
negative rho (up, down): 2.045E-06 0.000E+00
total cpu time spent up to now is 14027.8 secs
total energy = -674.57190956 Ry
Harris-Foulkes estimate = -674.70478829 Ry
estimated scf accuracy < 10.78805639 Ry
iteration # 61 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 2.2
negative rho (up, down): 6.038E-06 0.000E+00
total cpu time spent up to now is 14207.2 secs
total energy = -674.46893782 Ry
Harris-Foulkes estimate = -674.58141437 Ry
estimated scf accuracy < 10.47568493 Ry
iteration # 62 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 2.1
negative rho (up, down): 7.612E-07 0.000E+00
total cpu time spent up to now is 14395.5 secs
total energy = -674.72103682 Ry
Harris-Foulkes estimate = -674.65040014 Ry
estimated scf accuracy < 5.38733923 Ry
iteration # 63 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 5.19E-04, avg # of iterations = 9.8
negative rho (up, down): 2.917E-06 0.000E+00
total cpu time spent up to now is 14659.6 secs
total energy = -674.91440834 Ry
Harris-Foulkes estimate = -675.25043525 Ry
estimated scf accuracy < 6.36031887 Ry
iteration # 64 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 8.3
negative rho (up, down): 3.581E-05 0.000E+00
total cpu time spent up to now is 14903.8 secs
total energy = -675.25227945 Ry
Harris-Foulkes estimate = -675.13758839 Ry
estimated scf accuracy < 1.84818457 Ry
iteration # 65 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 12.9
negative rho (up, down): 4.727E-05 0.000E+00
total cpu time spent up to now is 15208.8 secs
total energy = -676.10782203 Ry
Harris-Foulkes estimate = -676.50510219 Ry
estimated scf accuracy < 56.25708717 Ry
iteration # 66 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 3.5
negative rho (up, down): 4.937E-05 0.000E+00
total cpu time spent up to now is 15393.0 secs
total energy = -674.67034355 Ry
Harris-Foulkes estimate = -676.12449872 Ry
estimated scf accuracy < 53.81600645 Ry
iteration # 67 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 5.19E-04, avg # of iterations = 18.1
negative rho (up, down): 4.536E-06 0.000E+00
total cpu time spent up to now is 15699.5 secs
total energy = -675.14440639 Ry
Harris-Foulkes estimate = -675.34180900 Ry
estimated scf accuracy < 11.96489393 Ry
iteration # 68 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 6.5
total cpu time spent up to now is 15900.7 secs
total energy = -675.10097804 Ry
Harris-Foulkes estimate = -675.18200413 Ry
estimated scf accuracy < 10.31950298 Ry
iteration # 69 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 8.2
total cpu time spent up to now is 16114.0 secs
total energy = -675.16012949 Ry
Harris-Foulkes estimate = -675.18113885 Ry
estimated scf accuracy < 10.85067614 Ry
iteration # 70 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 5.19E-04, avg # of iterations = 2.2
total cpu time spent up to now is 16294.1 secs
total energy = -675.09031840 Ry
Harris-Foulkes estimate = -675.18046210 Ry
estimated scf accuracy < 10.34181092 Ry
iteration # 71 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 5.7
negative rho (up, down): 3.510E-03 0.000E+00
total cpu time spent up to now is 16494.9 secs
total energy = -675.16061994 Ry
Harris-Foulkes estimate = -675.15668476 Ry
estimated scf accuracy < 7.30893736 Ry
iteration # 72 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 7.9
negative rho (up, down): 6.285E-05 0.000E+00
total cpu time spent up to now is 16803.9 secs
total energy = -674.78758697 Ry
Harris-Foulkes estimate = -676.22411523 Ry
estimated scf accuracy < 26.16323714 Ry
iteration # 73 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 9.5
negative rho (up, down): 3.989E-06 0.000E+00
total cpu time spent up to now is 17097.3 secs
total energy = -674.77231690 Ry
Harris-Foulkes estimate = -675.21784255 Ry
estimated scf accuracy < 9.42037080 Ry
iteration # 74 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 11.3
negative rho (up, down): 3.890E-06 0.000E+00
total cpu time spent up to now is 17395.1 secs
total energy = -674.89341777 Ry
Harris-Foulkes estimate = -675.33214685 Ry
estimated scf accuracy < 5.33750846 Ry
iteration # 75 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 7.9
total cpu time spent up to now is 17651.9 secs
total energy = -675.00801969 Ry
Harris-Foulkes estimate = -675.13671216 Ry
estimated scf accuracy < 3.95412748 Ry
iteration # 76 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 4.9
total cpu time spent up to now is 17849.1 secs
total energy = -675.02513883 Ry
Harris-Foulkes estimate = -675.06214118 Ry
estimated scf accuracy < 2.90818204 Ry
iteration # 77 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 2.6
total cpu time spent up to now is 18030.8 secs
total energy = -675.02106593 Ry
Harris-Foulkes estimate = -675.04359068 Ry
estimated scf accuracy < 2.76254586 Ry
iteration # 78 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
ethr = 5.19E-04, avg # of iterations = 7.7
total cpu time spent up to now is 18234.6 secs
total energy = -674.97271737 Ry
Harris-Foulkes estimate = -675.06943644 Ry
estimated scf accuracy < 0.86347691 Ry
iteration # 79 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 5.19E-04, avg # of iterations = 11.8
total cpu time spent up to now is 18499.5 secs
total energy = -674.98196917 Ry
Harris-Foulkes estimate = -675.28325398 Ry
estimated scf accuracy < 5.86833853 Ry
iteration # 80 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 6.5
total cpu time spent up to now is 18721.6 secs
total energy = -675.07200725 Ry
Harris-Foulkes estimate = -675.08859090 Ry
estimated scf accuracy < 2.90600355 Ry
iteration # 81 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 2.4
total cpu time spent up to now is 18901.6 secs
total energy = -675.05225011 Ry
Harris-Foulkes estimate = -675.09377004 Ry
estimated scf accuracy < 3.38650511 Ry
iteration # 82 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 3.2
total cpu time spent up to now is 19085.3 secs
total energy = -675.00496394 Ry
Harris-Foulkes estimate = -675.07616721 Ry
estimated scf accuracy < 3.06845881 Ry
iteration # 83 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 3.6
total cpu time spent up to now is 19275.1 secs
total energy = -674.97218942 Ry
Harris-Foulkes estimate = -675.03483002 Ry
estimated scf accuracy < 2.22386348 Ry
iteration # 84 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 8.7
total cpu time spent up to now is 19501.5 secs
total energy = -675.02833207 Ry
Harris-Foulkes estimate = -675.11828869 Ry
estimated scf accuracy < 1.74396139 Ry
iteration # 85 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 8.0
total cpu time spent up to now is 19723.3 secs
total energy = -675.00033034 Ry
Harris-Foulkes estimate = -675.10554596 Ry
estimated scf accuracy < 1.22292099 Ry
iteration # 86 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 1.3
total cpu time spent up to now is 19901.6 secs
total energy = -674.95261309 Ry
Harris-Foulkes estimate = -675.01194940 Ry
estimated scf accuracy < 1.00474071 Ry
iteration # 87 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 1.2
total cpu time spent up to now is 20077.2 secs
total energy = -674.28176569 Ry
Harris-Foulkes estimate = -674.95805424 Ry
estimated scf accuracy < 0.93243419 Ry
iteration # 88 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 8.7
total cpu time spent up to now is 20437.7 secs
total energy = -672.01835767 Ry
Harris-Foulkes estimate = -686.01460312 Ry
estimated scf accuracy < 208.41031222 Ry
iteration # 89 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 4 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 5.19E-04, avg # of iterations = 19.0
total cpu time spent up to now is 20832.2 secs
total energy = -675.08663606 Ry
Harris-Foulkes estimate = -675.24310309 Ry
estimated scf accuracy < 8.65703570 Ry
iteration # 90 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
ethr = 5.19E-04, avg # of iterations = 7.1
total cpu time spent up to now is 21044.4 secs
total energy = -675.09194037 Ry
Harris-Foulkes estimate = -675.14429928 Ry
estimated scf accuracy < 6.66431424 Ry
iteration # 91 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-04, avg # of iterations = 1.1
negative rho (up, down): 3.126E-04 0.000E+00
total cpu time spent up to now is 21219.9 secs
total energy = -674.84421322 Ry
Harris-Foulkes estimate = -675.09624631 Ry
estimated scf accuracy < 6.52638568 Ry
iteration # 92 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 5.19E-04, avg # of iterations = 12.0
negative rho (up, down): 1.237E-05 0.000E+00
total cpu time spent up to now is 21461.3 secs
total energy = -675.04632257 Ry
Harris-Foulkes estimate = -675.05281970 Ry
estimated scf accuracy < 0.44795079 Ry
iteration # 93 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
ethr = 4.57E-04, avg # of iterations = 3.2
negative rho (up, down): 5.526E-04 0.000E+00
total cpu time spent up to now is 21647.5 secs
total energy = -675.04607114 Ry
Harris-Foulkes estimate = -675.06474553 Ry
estimated scf accuracy < 0.28797548 Ry
iteration # 94 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.94E-04, avg # of iterations = 2.9
negative rho (up, down): 1.095E-04 0.000E+00
total cpu time spent up to now is 21835.0 secs
total energy = -675.06105644 Ry
Harris-Foulkes estimate = -675.06628634 Ry
estimated scf accuracy < 0.21825647 Ry
iteration # 95 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.23E-04, avg # of iterations = 1.2
total cpu time spent up to now is 22010.7 secs
total energy = -675.06388797 Ry
Harris-Foulkes estimate = -675.06303347 Ry
estimated scf accuracy < 0.20481134 Ry
iteration # 96 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.09E-04, avg # of iterations = 3.5
negative rho (up, down): 6.459E-03 0.000E+00
total cpu time spent up to now is 22195.7 secs
total energy = -675.04876460 Ry
Harris-Foulkes estimate = -675.07000921 Ry
estimated scf accuracy < 0.15618000 Ry
iteration # 97 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
ethr = 1.59E-04, avg # of iterations = 10.8
total cpu time spent up to now is 22461.4 secs
total energy = -674.88539049 Ry
Harris-Foulkes estimate = -675.16513286 Ry
estimated scf accuracy < 1.81457522 Ry
iteration # 98 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.59E-04, avg # of iterations = 8.0
total cpu time spent up to now is 22735.8 secs
total energy = -675.12301260 Ry
Harris-Foulkes estimate = -675.15953548 Ry
estimated scf accuracy < 2.65496799 Ry
iteration # 99 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.59E-04, avg # of iterations = 5.5
total cpu time spent up to now is 22934.2 secs
total energy = -675.13117830 Ry
Harris-Foulkes estimate = -675.13835053 Ry
estimated scf accuracy < 2.25010928 Ry
iteration #100 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.59E-04, avg # of iterations = 2.2
total cpu time spent up to now is 23112.6 secs
total energy = -675.17178037 Ry
Harris-Foulkes estimate = -675.13522256 Ry
estimated scf accuracy < 2.17920400 Ry
End of self-consistent calculation
convergence NOT achieved after 100 iterations: stopping
Writing output data file mos2.save
init_run : 135.59s CPU 137.87s WALL ( 1 calls)
electrons : 22535.84s CPU 22974.65s WALL ( 1 calls)
Called by init_run:
wfcinit : 93.65s CPU 95.77s WALL ( 1 calls)
wfcinit:atom : 0.83s CPU 1.04s WALL ( 34 calls)
wfcinit:wfcr : 87.96s CPU 89.75s WALL ( 34 calls)
potinit : 8.49s CPU 8.55s WALL ( 1 calls)
Called by electrons:
c_bands : 19575.90s CPU 19962.68s WALL ( 100 calls)
sum_band : 2890.37s CPU 2941.17s WALL ( 100 calls)
v_of_rho : 45.01s CPU 45.66s WALL ( 101 calls)
v_h : 3.78s CPU 3.83s WALL ( 101 calls)
v_xc : 41.23s CPU 41.83s WALL ( 101 calls)
mix_rho : 22.84s CPU 23.30s WALL ( 100 calls)
Called by c_bands:
init_us_2 : 391.39s CPU 398.32s WALL ( 6834 calls)
cegterg : 18214.91s CPU 18580.70s WALL ( 3400 calls)
Called by sum_band:
Called by *egterg:
h_psi : 14987.97s CPU 15200.61s WALL ( 24336 calls)
g_psi : 43.43s CPU 44.12s WALL ( 20902 calls)
cdiaghg : 217.40s CPU 218.61s WALL ( 24302 calls)
cegterg:over : 1281.12s CPU 1289.20s WALL ( 20902 calls)
cegterg:upda : 941.87s CPU 950.35s WALL ( 20902 calls)
cegterg:last : 287.33s CPU 289.07s WALL ( 3640 calls)
Called by h_psi:
h_psi:pot : 14858.57s CPU 15068.26s WALL ( 24336 calls)
h_psi:calbec : 1435.17s CPU 1445.39s WALL ( 24336 calls)
vloc_psi : 12202.35s CPU 12393.01s WALL ( 24336 calls)
add_vuspsi : 1220.76s CPU 1229.70s WALL ( 24336 calls)
General routines
calbec : 1435.08s CPU 1445.32s WALL ( 24336 calls)
fft : 27.39s CPU 27.80s WALL ( 1112 calls)
fftw : 10846.27s CPU 11010.57s WALL ( 1036874 calls)
davcio : 0.12s CPU 4.38s WALL ( 52 calls)
Parallel routines
fft_scatter : 3924.40s CPU 3990.72s WALL ( 1037986 calls)
PWSCF : 6h17m CPU 6h25m WALL
This run was terminated on: 0: 4:36 5Apr2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
-------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:
Process name: [[21319,1],0]
Exit code: 2
--------------------------------------------------------------------------
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