[QE-users] Optimized structure has not been printed
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Wed Jun 6 11:48:34 CEST 2018
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 pmoreira at ifi.unicamp.br:
> 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
>
> ######################
>
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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: <giuseppe.mattioli at ism.cnr.it>
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