[Pw_forum] 'etot_conv_thr' and 'forc_conv_thr' in the vc-relax calculation
Shujun Hu
hushujun at mail.sdu.edu.cn
Mon Aug 22 17:56:12 CEST 2005
Dear Sbraccia,
Thanks for your reply. I have checked the output file. But something confused me.
At the end of the mail there is the fragment of the output file. At it=4 and the
following iteration i found that criteria for the force has been satisfied
(Default values of etot_conv_thr and forc_conv_thr are used,1.0D-4 and 1.0D-3
respectively, see the input file in the previous mail please). And the total
energy change between it=4 and it=5, about 3.0D-6, is also less than
etot_conv_thr, 1.0D-4. But calculation had not stopped. I do not know why. I would
be appreciating with any reply.
Best wishes
Shujun Hu
! total energy = -317.10168983 ryd
estimated scf accuracy < 0.00000049 ryd
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000300 0.00000196 0.00074762
atom 2 type 2 force = -0.00000279 -0.00000316 -0.00072266
atom 3 type 1 force = -0.00000387 -0.00000137 0.00078596
atom 4 type 2 force = 0.00000366 0.00000257 -0.00081093
Total force = 0.001535 Total SCF correction = 0.003535
entering subroutine stress ...
total stress (ryd/bohr**3) (kbar) P= 0.38
-0.00000309 0.00000004 0.00000000 -0.45 0.01 0.00
0.00000004 -0.00000314 0.00000000 0.01 -0.46 0.00
0.00000000 0.00000000 0.00001406 0.00 0.00 2.07
kinetic stress (kbar) 13772.77 -0.01 0.00
-0.01 13772.78 0.00
0.00 0.00 13798.59
local stress (kbar) 528.38 -0.82 0.02
-0.82 529.25 0.06
0.02 0.06 -1259.78
nonloc. stress (kbar) 7200.80 0.00 0.00
0.00 7200.80 0.00
0.00 0.00 7191.89
hartree stress (kbar) 17537.79 0.31 -0.01
0.31 17537.46 -0.02
-0.01 -0.02 18411.82
exc-cor stress (kbar) -7171.55 0.00 0.00
0.00 -7171.55 0.00
0.00 0.00 -7172.26
corecor stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
ewald stress (kbar) -31868.64 0.52 -0.01
0.52 -31869.20 -0.04
-0.01 -0.04 -30968.19
hubbard stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
Entering Dynamics; it = 4 time = 0.01452 pico-seconds
new lattice vectors (alat unit) :
0.999996051 0.000000090 -0.000000001
-0.499997948 0.866021846 0.000000000
-0.000000001 -0.000000001 1.602899272
new unit-cell volume = 333.8894 (a.u.)^3
new positions in cryst coord
Zn 0.999981148 0.999980324 1.000155166
O 0.333316157 0.666646051 0.880705428
Zn 0.333324345 0.666651729 0.500100426
O 0.999986986 0.999982887 0.381427318
new positions in cart coord (alat unit)
Zn 0.499989088 0.866004895 1.603147987
O -0.000006818 0.577330073 1.411682088
Zn -0.000001469 0.577334991 0.801610609
O 0.499993645 0.866007115 0.611389569
Ekin = 0.00001553 Ryd T = 0.2 K Etot = -317.10167430
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
0.0000000 0.0000000 0.0000000 0.0312500
0.0000000 0.0000000 0.1559674 0.0625000
0.0000000 0.0000000 -0.3119348 0.0312500
0.0000000 0.2886763 0.0000000 0.0625000
0.0000000 0.2886763 0.1559674 0.0625000
0.0000000 0.2886763 -0.3119348 0.0625000
0.0000000 0.2886763 -0.1559674 0.0625000
0.0000001 -0.5773526 0.0000000 0.0312500
0.0000001 -0.5773526 0.1559674 0.0625000
0.0000001 -0.5773526 -0.3119348 0.0312500
0.2500010 0.1443381 0.0000000 0.0625000
0.2500010 0.1443381 0.1559674 0.0625000
0.2500010 0.1443381 -0.3119348 0.0625000
0.2500010 0.1443381 -0.1559674 0.0625000
0.2500009 0.4330144 0.0000000 0.0625000
0.2500009 0.4330144 0.1559674 0.0625000
0.2500009 0.4330144 -0.3119348 0.0625000
0.2500009 0.4330144 -0.1559674 0.0625000
0.2500010 -0.4330145 0.0000000 0.0625000
0.2500010 -0.4330145 0.1559674 0.0625000
0.2500010 -0.4330145 -0.3119348 0.0625000
0.2500010 -0.4330145 -0.1559674 0.0625000
0.2500010 -0.1443382 0.0000000 0.0625000
0.2500010 -0.1443382 0.1559674 0.0625000
0.2500010 -0.1443382 -0.3119348 0.0625000
0.2500010 -0.1443382 -0.1559674 0.0625000
-0.5000019 -0.2886763 0.0000000 0.0312500
-0.5000019 -0.2886763 0.1559674 0.0625000
-0.5000019 -0.2886763 -0.3119348 0.0312500
-0.5000020 0.0000000 0.0000000 0.0625000
-0.5000020 0.0000000 0.1559674 0.0625000
-0.5000020 0.0000000 -0.3119348 0.0625000
-0.5000020 0.0000000 -0.1559674 0.0625000
-0.5000019 -0.8660289 0.0000000 0.0312500
-0.5000019 -0.8660289 0.1559674 0.0625000
-0.5000019 -0.8660289 -0.3119348 0.0312500
extrapolated charge = 36.00001
extrapolated charge renormalised to 36.00000
total cpu time spent up to now is 399.75 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 ryd beta=0.70
Davidson diagonalization (with overlap)
ethr = 1.00E-05, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization (with overlap)
ethr = 3.36E-07, avg # of iterations = 1.3
total cpu time spent up to now is 432.02 secs
total energy = -317.10168813 ryd
estimated scf accuracy < 0.00001202 ryd
iteration # 2 ecut= 40.00 ryd beta=0.70
Davidson diagonalization (with overlap)
ethr = 3.34E-08, avg # of iterations = 3.0
total cpu time spent up to now is 453.72 secs
total energy = -317.10167292 ryd
estimated scf accuracy < 0.00003539 ryd
iteration # 3 ecut= 40.00 ryd beta=0.70
Davidson diagonalization (with overlap)
ethr = 3.34E-08, avg # of iterations = 3.3
total cpu time spent up to now is 473.92 secs
End of self-consistent calculation
! total energy = -317.10169632 ryd
estimated scf accuracy < 0.00000022 ryd
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000192 0.00000061 0.00050028
atom 2 type 2 force = -0.00000183 -0.00000065 -0.00013547
atom 3 type 1 force = -0.00000185 -0.00000067 0.00040804
atom 4 type 2 force = 0.00000176 0.00000072 -0.00077286
Total force = 0.001016 Total SCF correction = 0.003270
entering subroutine stress ...
total stress (ryd/bohr**3) (kbar) P= 0.08
-0.00000935 0.00000001 0.00000000 -1.37 0.00 0.00
0.00000001 -0.00000934 -0.00000001 0.00 -1.37 0.00
0.00000000 -0.00000001 0.00002027 0.00 0.00 2.98
kinetic stress (kbar) 13773.45 -0.01 0.00
-0.01 13773.46 0.00
0.00 0.00 13797.15
local stress (kbar) 580.94 -0.44 0.03
-0.44 581.17 0.12
0.03 0.12 -1364.20
nonloc. stress (kbar) 7200.16 0.00 0.00
0.00 7200.16 0.00
0.00 0.00 7192.33
hartree stress (kbar) 17518.70 0.17 -0.01
0.17 17518.61 -0.04
-0.01 -0.04 18449.76
exc-cor stress (kbar) -7171.62 0.00 0.00
0.00 -7171.62 0.00
0.00 0.00 -7172.13
corecor stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
ewald stress (kbar) -31903.00 0.28 -0.02
0.28 -31903.15 -0.08
-0.02 -0.08 -30899.93
hubbard stress (kbar) 0.00 0.00 0.00
0.00 0.00 0.00
0.00 0.00 0.00
Entering Dynamics; it = 5 time = 0.01936 pico-seconds
new lattice vectors (alat unit) :
0.999993079 0.000000125 -0.000000001
-0.499996431 0.866019221 -0.000000001
-0.000000002 -0.000000003 1.602908228
new unit-cell volume = 333.8893 (a.u.)^3
new positions in cryst coord
Zn 0.999981747 0.999980505 1.000238139
O 0.333306320 0.666642723 0.880334185
Zn 0.333323608 0.666651475 0.500184628
O 0.999988338 0.999983382 0.381115449
new positions in cart coord (alat unit)
Zn 0.499988141 0.866002459 1.603289941
O -0.000014971 0.577325450 1.411094908
Zn -0.000002058 0.577333031 0.801750055
O 0.499993294 0.866004954 0.610893087
Ekin = 0.00001990 Ryd T = 0.2 K Etot = -317.10167642
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
0.0000000 0.0000000 0.0000000 0.0312500
0.0000000 0.0000000 0.1559665 0.0625000
0.0000000 0.0000000 -0.3119330 0.0312500
0.0000000 0.2886772 0.0000000 0.0625000
0.0000000 0.2886772 0.1559665 0.0625000
0.0000000 0.2886772 -0.3119330 0.0625000
0.0000000 0.2886772 -0.1559665 0.0625000
0.0000001 -0.5773543 0.0000000 0.0312500
0.0000001 -0.5773543 0.1559665 0.0625000
0.0000001 -0.5773543 -0.3119330 0.0312500
0.2500017 0.1443386 0.0000000 0.0625000
0.2500017 0.1443386 0.1559665 0.0625000
0.2500017 0.1443386 -0.3119330 0.0625000
0.2500017 0.1443386 -0.1559665 0.0625000
0.2500017 0.4330157 0.0000000 0.0625000
0.2500017 0.4330157 0.1559665 0.0625000
0.2500017 0.4330157 -0.3119330 0.0625000
0.2500017 0.4330157 -0.1559665 0.0625000
0.2500018 -0.4330158 0.0000000 0.0625000
0.2500018 -0.4330158 0.1559665 0.0625000
0.2500018 -0.4330158 -0.3119330 0.0625000
0.2500018 -0.4330158 -0.1559665 0.0625000
0.2500017 -0.1443386 0.0000000 0.0625000
0.2500017 -0.1443386 0.1559665 0.0625000
0.2500017 -0.1443386 -0.3119330 0.0625000
0.2500017 -0.1443386 -0.1559665 0.0625000
-0.5000034 -0.2886771 0.0000000 0.0312500
-0.5000034 -0.2886771 0.1559665 0.0625000
-0.5000034 -0.2886771 -0.3119330 0.0312500
-0.5000035 0.0000001 0.0000000 0.0625000
-0.5000035 0.0000001 0.1559665 0.0625000
-0.5000035 0.0000001 -0.3119330 0.0625000
-0.5000035 0.0000001 -0.1559665 0.0625000
-0.5000034 -0.8660315 0.0000000 0.0312500
-0.5000034 -0.8660315 0.1559665 0.0625000
-0.5000034 -0.8660315 -0.3119330 0.0312500
extrapolated charge = 35.99999
extrapolated charge renormalised to 36.00000
total cpu time spent up to now is 487.62 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 ryd beta=0.70
Davidson diagonalization (with overlap)
ethr = 1.00E-05, avg # of iterations = 2.0
------------------------------
--
Shujun Hu e-mail: hushujun at 163.com
Shandong university Phone: +86/0531-88375097
Jinan, Shandong Province, China, 250100
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