[Pw_forum] Simulation ends at forces greater than forc_conv_thr
quantum
quantum at mail.ncyu.edu.tw
Fri Oct 7 05:25:37 CEST 2016
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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