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:quan...@mail.ncyu.edu.tw URL:http://web.ncyu.edu.tw/~quantum _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum