Dear Users.
I am trying to optimize an ice structure (vc-relax). The calculation
seems to run well. However, the optimized structure has not been
printed. My output and input files are below (without atomic position
and Kohn-Sham energies).
What am I missing?
Best regards,
Pedro Moreira
UFSCar, Brazil
##### OUTPUT ###############
Inicio do job: Tue Jun 5 11:31:31 BRT 2018
Program PWSCF v.6.1 (svn rev. 13369) starts on 5Jun2018 at 11:31:32
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 48 processors
R & G space division: proc/nbgrp/npool/nimage = 48
Waiting for input...
Reading input from standard input
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
gamma-point specific algorithms are used
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 557 557 138 84726 84726 10578
Max 560 560 140 84740 84740 10600
Sum 26809 26809 6689 4067163 4067163 508321
bravais-lattice index = 0
lattice parameter (alat) = 28.6552 a.u.
unit-cell volume = 80287.8909 (a.u.)^3
number of atoms/cell = 1056
number of atomic types = 2
number of electrons = 2816.00
number of Kohn-Sham states= 1408
kinetic-energy cutoff = 52.0000 Ry
charge density cutoff = 208.0000 Ry
convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
nstep = 50
celldm(1)= 28.655240 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 1.972995 0.000000 )
a(3) = ( 0.000000 0.000000 1.729466 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 0.506844 0.000000 )
b(3) = ( 0.000000 0.000000 0.578213 )
PseudoPot. # 1 for O read from file:
/workice/pmoreira/O.pbe-kjpaw.UPF
MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: BESSEL
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for H read from file:
/workice/pmoreira/H.pbe-kjpaw.UPF
MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01
Pseudo is Projector augmented-wave, Zval = 1.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: PSQ
Using radial grid of 929 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
O 6.00 15.99900 O( 1.00)
H 1.00 1.00800 H( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 O tau( 1) = ( 0.0833240 1.7884817 0.1351715 )
2 H tau( 2) = ( 0.1394976 1.7673325 0.1033455 )
3 H tau( 3) = ( 0.0753180 1.8546925 0.1177549 )
4 O tau( 4) = ( 0.0833240 1.8735005 0.4234125 )
5 H tau( 5) = ( 0.1130133 1.8312285 0.3789576 )
6 H tau( 6) = ( 0.0185575 1.8539670 0.4335354 )
...
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 2033582 G-vectors FFT dimensions: ( 135, 270, 240)
Estimated max dynamical RAM per process > 1470.87MB
Estimated total allocated dynamical RAM > 70601.88MB
Initial potential from superposition of free atoms
starting charge 2815.99652, renormalised to 2816.00000
negative rho (up, down): 2.367E-07 0.000E+00
Starting wfc are 2112 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 116.5 secs
per-process dynamical memory: 1076.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 52.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 1.660E-04 0.000E+00
total cpu time spent up to now is 387.5 secs
total energy = -15455.80142124 Ry
Harris-Foulkes estimate = -15538.66149427 Ry
estimated scf accuracy < 110.63723310 Ry
iteration # 2 ecut= 52.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.93E-03, avg # of iterations = 3.0
negative rho (up, down): 7.105E-06 0.000E+00
total cpu time spent up to now is 764.1 secs
total energy = -15485.03913459 Ry
Harris-Foulkes estimate = -15534.49718312 Ry
estimated scf accuracy < 95.84631262 Ry
iteration # 3 ecut= 52.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.40E-03, avg # of iterations = 2.0
negative rho (up, down): 3.252E-05 0.000E+00
total cpu time spent up to now is 1061.8 secs
total energy = -15504.81897929 Ry
Harris-Foulkes estimate = -15505.25382390 Ry
estimated scf accuracy < 0.97780500 Ry
iteration # 4 ecut= 52.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.47E-05, avg # of iterations = 4.0
negative rho (up, down): 3.711E-05 0.000E+00
total cpu time spent up to now is 1453.9 secs
total energy = -15505.04006596 Ry
Harris-Foulkes estimate = -15505.44123303 Ry
estimated scf accuracy < 0.89955184 Ry
iteration # 5 ecut= 52.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.19E-05, avg # of iterations = 3.0
negative rho (up, down): 3.907E-05 0.000E+00
total cpu time spent up to now is 1731.7 secs
total energy = -15505.18727457 Ry
Harris-Foulkes estimate = -15505.19801441 Ry
estimated scf accuracy < 0.03871977 Ry
iteration # 6 ecut= 52.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.37E-06, avg # of iterations = 2.0
negative rho (up, down): 4.608E-05 0.000E+00
total cpu time spent up to now is 1948.8 secs
total energy = -15505.18699143 Ry
Harris-Foulkes estimate = -15505.19035039 Ry
estimated scf accuracy < 0.01203089 Ry
iteration # 7 ecut= 52.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.27E-07, avg # of iterations = 2.0
negative rho (up, down): 5.828E-05 0.000E+00
total cpu time spent up to now is 2147.5 secs
total energy = -15505.18649495 Ry
Harris-Foulkes estimate = -15505.18763901 Ry
estimated scf accuracy < 0.00310950 Ry
iteration # 8 ecut= 52.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.10E-07, avg # of iterations = 3.0
negative rho (up, down): 5.882E-05 0.000E+00
total cpu time spent up to now is 2451.9 secs
total energy = -15505.18695604 Ry
Harris-Foulkes estimate = -15505.18705157 Ry
estimated scf accuracy < 0.00022000 Ry
iteration # 9 ecut= 52.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.81E-09, avg # of iterations = 4.0
negative rho (up, down): 5.879E-05 0.000E+00
total cpu time spent up to now is 2756.4 secs
total energy = -15505.18698761 Ry
Harris-Foulkes estimate = -15505.18700280 Ry
estimated scf accuracy < 0.00003948 Ry
iteration # 10 ecut= 52.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.40E-09, avg # of iterations = 3.0
negative rho (up, down): 5.889E-05 0.000E+00
total cpu time spent up to now is 3035.9 secs
total energy = -15505.18699084 Ry
Harris-Foulkes estimate = -15505.18699288 Ry
estimated scf accuracy < 0.00000492 Ry
iteration # 11 ecut= 52.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.75E-10, avg # of iterations = 4.0
negative rho (up, down): 5.899E-05 0.000E+00
total cpu time spent up to now is 3390.3 secs
total energy = -15505.18699166 Ry
Harris-Foulkes estimate = -15505.18699206 Ry
estimated scf accuracy < 0.00000077 Ry
iteration # 12 ecut= 52.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.75E-11, avg # of iterations = 4.0
negative rho (up, down): 5.903E-05 0.000E+00
total cpu time spent up to now is 3722.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (254161 PWs) bands (ev):
-23.1899 -23.1867 -23.1680 -23.0097 -22.9834 -22.9142 -22.8911 -22.8617
-22.8262 -22.7823 -22.7598 -22.7589 -22.7412 -22.7012 -22.6894 -22.6522
-22.6420 -22.6155 -22.5835 -22.5678 -22.5320 -22.4987 -22.4732 -22.4691
...
highest occupied level (ev): -1.6153
! total energy = -15505.18699183 Ry
Harris-Foulkes estimate = -15505.18699187 Ry
estimated scf accuracy < 0.00000005 Ry
total all-electron energy = -53788.969659 Ry
The total energy is the sum of the following terms:
one-electron contribution = -11377.51489755 Ry
hartree contribution = 6625.68712203 Ry
xc contribution = -2962.01655328 Ry
ewald contribution = -4300.41157312 Ry
one-center paw contrib. = -3490.93108990 Ry
convergence has been achieved in 12 iterations
Final do job: Tue Jun 5 12:34:35 BRT 2018
############################
##### input ################
&control
calculation='vc-relax',
verbosity='high',
restart_mode='from_scratch',
pseudo_dir = '/workice/pmoreira',
outdir='/workice/pmoreira',
wfcdir='/workice/pmoreira',
prefix='ice'
tprnfor = .true.
tstress = .true.
/
&system
ibrav=0, nat=1056, ntyp=2, ecutwfc=52.0,
occupations='fixed'
! 52. Ry = 700 eV
/
&electrons
conv_thr = 1.0d-7
! diagonalization='david'
! mixing_beta = 0dd.2
/
/
&ions
/
&cell
cell_dynamics = 'bfgs' ,
press = 0.00 ,
/
ATOMIC_SPECIES
O 15.999 O.pbe-kjpaw.UPF
H 1.008 H.pbe-kjpaw.UPF
K_POINTS gamma
CELL_PARAMETERS angstrom
15.1637 0.0000 0.0000
0.0000 29.9179 0.0000
0.0000 0.0000 26.2251
######################
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