[Pw_forum] Simulation ends at forces greater than forc_conv_thr
Muhammad Adnan Saqlain
saqlain at bilkent.edu.tr
Fri Oct 7 18:59:15 CEST 2016
Because you have set nstep = 1. set it to some high value, like 500. The
code would stop when it reaches required accuracy.
On 10/07/2016 08:25 AM, quantum 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:quantum at mail.ncyu.edu.tw
> URL:http://web.ncyu.edu.tw/~quantum
>
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