from: http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm6452736 <http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm6452736>
nstep -> number of molecular-dynamics or structural optimization steps performed in this run So if you set nstep=1 just one optimisation step is carried out. Giovanni > On 7 Oct 2016, at 05:25, quantum <[email protected]> wrote: > > > Dear QE Friends: > > I am trying to optimize a crystal by allowing the atomic positions of > hydrogens to relax. All other atoms of the crystal are held fixed. The QE > input file is listed by the end of this message. > > QE starts with the self-consistent calculation using the initial guess of > atomic positions. After the first scf cycle, QE prints out a new set of > atomic positions, and ends without a new scf cycle with the new set of atomic > positions. (Please see the QE output attached below.) > > The EQ output suggests that the forces acting on all hydrogen atoms are > greater than "forc_conv_thr = 1.0D-4." > > Why does the simulation end with only one scf cycle? > > Thank you in advance. > > > **** QE output file (partial) starts here ****************** > > ! total energy = -1426.31830754 Ry > Harris-Foulkes estimate = -1426.31830738 Ry > estimated scf accuracy < 0.00000009 Ry > > The total energy is the sum of the following terms: > > one-electron contribution = -615.01611222 Ry > hartree contribution = 407.92628821 Ry > xc contribution = -287.90966771 Ry > ewald contribution = -702.94572199 Ry > Dispersion Correction = -0.28187072 Ry > one-center paw contrib. = -228.09122311 Ry > > convergence has been achieved in 9 iterations > > Forces acting on atoms (Ry/au): > > atom 1 type 1 force = 0.00000104 -0.00894702 -0.00000051 > atom 2 type 1 force = -0.00000045 -0.00894443 -0.00000014 > ........ > atom 33 type 4 force = -0.01684128 -0.06271162 0.16881369 > atom 34 type 4 force = -0.01684137 -0.06271191 0.16881443 > atom 35 type 4 force = -0.01684128 0.06271162 0.16881368 > atom 36 type 4 force = -0.01684137 0.06271191 0.16881444 > atom 37 type 4 force = 0.01684128 -0.06271162 -0.16881368 > atom 38 type 4 force = 0.01684137 -0.06271191 -0.16881444 > atom 39 type 4 force = 0.01684128 0.06271162 -0.16881369 > atom 40 type 4 force = 0.01684137 0.06271191 -0.16881443 > atom 41 type 4 force = 0.05926419 0.21504962 -0.01148228 > atom 42 type 4 force = 0.05926450 0.21505075 -0.01148234 > atom 43 type 4 force = 0.05926419 -0.21504962 -0.01148228 > atom 44 type 4 force = 0.05926450 -0.21505072 -0.01148234 > atom 45 type 4 force = -0.05926419 0.21504962 0.01148228 > atom 46 type 4 force = -0.05926450 0.21505072 0.01148234 > atom 47 type 4 force = -0.05926419 -0.21504962 0.01148228 > atom 48 type 4 force = -0.05926450 -0.21505075 0.01148234 > > ........... > > Total force = 2.613470 Total SCF correction = 0.000031 > > Total Dispersion Force = 0.007543 > > ........... > > BFGS Geometry Optimization > > number of scf cycles = 1 > number of bfgs steps = 0 > > energy new = -1426.3183075352 Ry > > new trust radius = 0.5000000000 bohr > new conv_thr = 0.0000001000 Ry > > > **** QE input file starts here *********************************** > &control > title = 'Gypsum (CaSO4.2H20 Z=4)' > prefix = 'gypsum-SSSP_acc_PBE-exp0.56G' > outdir = '/work2/u2equa02/tempdir/gypsum-SSSP_acc_PBE-exp0.56G' > pseudo_dir = '/home/u2equa02/quantumhome/pseudo' > calculation = 'relax' > restart_mode = 'from_scratch' > disk_io = 'low' > verbosity = 'high' > tstress = .true. > tprnfor = .true. > nstep = 1 > etot_conv_thr = 1.0D-5 > forc_conv_thr = 1.0D-4 > iprint = 1 > / > &system > ibrav = 0 > ntyp = 4 > nat = 48 > ecutwfc = 100 > ecutrho = 800 > vdw_corr = 'grimme-d2' > / > &electrons > electron_maxstep = 200 > conv_thr = 1.0D-7 > diago_thr_init = 1.0D-4 > startingpot = 'atomic' > startingwfc = 'atomic+random' > mixing_mode = 'plain' > mixing_beta = 0.5 > mixing_ndim= 8 > diagonalization = 'david' > / > &ions > ion_dynamics = 'bfgs' > / > > ATOMIC_SPECIES > Ca 40.0780000000 Ca_pbe_v1.uspp.F.UPF > S 32.0650000000 S_pbe_v1.2.uspp.F.UPF > O 15.9994000000 O.pbe-n-kjpaw_psl.0.1.UPF > H 1.0079000000 H.pbe-rrkjus_psl.0.1.UPF > > ATOMIC_POSITIONS crystal > Ca 0.00000000000000 0.17110000000000 0.25000000000000 0 0 0 > Ca 0.50000000000000 0.67110000000000 0.25000000000000 0 0 0 > Ca 0.00000000000000 0.82890000000000 0.75000000000000 0 0 0 > Ca 0.50000000000000 0.32890000000000 0.75000000000000 0 0 0 > S 0.00000000000000 0.32880000000000 0.75000000000000 0 0 0 > S 0.50000000000000 0.82880000000000 0.75000000000000 0 0 0 > S 0.00000000000000 0.67120000000000 0.25000000000000 0 0 0 > S 0.50000000000000 0.17120000000000 0.25000000000000 0 0 0 > O 0.08200000000000 0.27600000000000 0.59100000000000 0 0 0 > O 0.58200000000000 0.77600000000000 0.59100000000000 0 0 0 > O 0.08200000000000 0.72400000000000 0.09100000000000 0 0 0 > O 0.58200000000000 0.22400000000000 0.09100000000000 0 0 0 > O 0.91800000000000 0.27600000000000 0.90900000000000 0 0 0 > O 0.41800000000000 0.77600000000000 0.90900000000000 0 0 0 > O 0.91800000000000 0.72400000000000 0.40900000000000 0 0 0 > O 0.41800000000000 0.22400000000000 0.40900000000000 0 0 0 > O 0.20300000000000 0.38700000000000 0.91700000000000 0 0 0 > O 0.70300000000000 0.88700000000000 0.91700000000000 0 0 0 > O 0.20300000000000 0.61300000000000 0.41700000000000 0 0 0 > O 0.70300000000000 0.11300000000000 0.41700000000000 0 0 0 > O 0.79700000000000 0.38700000000000 0.58300000000000 0 0 0 > O 0.29700000000000 0.88700000000000 0.58300000000000 0 0 0 > O 0.79700000000000 0.61300000000000 0.08300000000000 0 0 0 > O 0.29700000000000 0.11300000000000 0.08300000000000 0 0 0 > O 0.78700000000000 0.06900000000000 0.91800000000000 0 0 0 > O 0.28700000000000 0.56900000000000 0.91800000000000 0 0 0 > O 0.78700000000000 0.93100000000000 0.41800000000000 0 0 0 > O 0.28700000000000 0.43100000000000 0.41800000000000 0 0 0 > O 0.21300000000000 0.06900000000000 0.58200000000000 0 0 0 > O 0.71300000000000 0.56900000000000 0.58200000000000 0 0 0 > O 0.21300000000000 0.93100000000000 0.08200000000000 0 0 0 > O 0.71300000000000 0.43100000000000 0.08200000000000 0 0 0 > H 0.74200000000000 0.08700000000000 0.76600000000000 1 1 1 > H 0.24200000000000 0.58700000000000 0.76600000000000 1 1 1 > H 0.74200000000000 0.91300000000000 0.26600000000000 1 1 1 > H 0.24200000000000 0.41300000000000 0.26600000000000 1 1 1 > H 0.25800000000000 0.08700000000000 0.73400000000000 1 1 1 > H 0.75800000000000 0.58700000000000 0.73400000000000 1 1 1 > H 0.25800000000000 0.91300000000000 0.23400000000000 1 1 1 > H 0.75800000000000 0.41300000000000 0.23400000000000 1 1 1 > H 0.75600000000000 0.02000000000000 0.92300000000000 1 1 1 > H 0.25600000000000 0.52000000000000 0.92300000000000 1 1 1 > H 0.75600000000000 0.98000000000000 0.42300000000000 1 1 1 > H 0.25600000000000 0.48000000000000 0.42300000000000 1 1 1 > H 0.24400000000000 0.02000000000000 0.57700000000000 1 1 1 > H 0.74400000000000 0.52000000000000 0.57700000000000 1 1 1 > H 0.24400000000000 0.98000000000000 0.07700000000000 1 1 1 > H 0.74400000000000 0.48000000000000 0.07700000000000 1 1 1 > > K_POINTS automatic > 12 6 18 0 0 0 > > CELL_PARAMETERS bohr > 11.83535471815098 0.00000000000000 0.00000000000000 > 0.00000000000000 28.65391722678003 0.00000000000000 > -4.39283675093634 0.00000000000000 9.75628273508813 > > > > > > Tsung-Lung Li, Ph. D. > Professor > Department of Applied Physics > National Chia-Yi University > 300 Hsueh-Fu Road, Chiayi 60004, Taiwan > Phone: 886-5-2717904. FAX: 886-5-2717909. > E-mail:[email protected] > URL:http://web.ncyu.edu.tw/~quantum > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele
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