Dear Pedro
search for "Final enthalpy" in your output file, you should find
something like these lines
Final enthalpy = -2979.4320151663 Ry
Begin final coordinates
new unit-cell volume = 1804.43786 a.u.^3 ( 267.39010 Ang^3 )
density = 4.36918 g/cm^3
CELL_PARAMETERS (alat= 11.92084581)
0.923702517 -0.000735516 0.114690853
-0.466406809 0.812523371 -0.036864045
0.152985678 0.036574165 1.439825156
ATOMIC_POSITIONS (angstrom)
...
followed by these lines
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.
As usual, at the end of this last scf cycle coordinates are not printed again.
HTH
Giuseppe
Quoting [email protected]:
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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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
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