[Pw_forum] convergence can't achieved with QE6.0.2 and 5.4.0
Q.J.Wang
wangqj1 at 126.com
Mon May 8 07:18:21 CEST 2017
Dear QE developers,
The full input and output files are pasted as following:
&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
pseudo_dir = '/home/wang/pseudo' ,
prefix = 'pf' ,
nstep = 300 ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 8,
celldm(1) = 28.346,
celldm(2) = 0.488,
celldm(3) = 0.596,
nat = 16,
ntyp = 3,
ecutwfc = 35 ,
ecutrho = 260 ,
nosym = .false. ,
occupations = 'smearing' ,
degauss = 0.02 ,
nspin = 2 ,
starting_magnetization(3) = 0.5,
exxdiv_treatment = 'gygi-baldereschi' ,
lda_plus_u = .true. ,
lda_plus_u_kind = 0 ,
Hubbard_U(3) = 4.5,
Hubbard_J0(3) = 0.5,
/
&ELECTRONS
electron_maxstep = 300,
mixing_mode = 'local-TF' ,
mixing_beta = 0.5 ,
diagonalization = 'david' ,
/
&IONS
ion_dynamics = 'bfgs' ,
upscale= 1000 ,
/
ATOMIC_SPECIES
S 32.06 S.pbe-n-kjpaw_psl.0.1.UPF
Ge 72.59 Ge.pbe-kjpaw.UPF
Co 58.93 Co.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS crystal
S 0.2506999969482421 0.1243000030517581 -0.0000000000000000 1 1 1
S 0.1080000028014180 0.3743000030517582 0.2505500018596650 1 1 1
S 0.2506999969482421 0.6243000030517582 0.0000000000000000 1 1 1
S 0.1080000028014180 0.8743000030517582 0.2505500018596650 1 1 1
S 0.2506999969482421 0.1243000030517581 0.4999999999999998 1 1 1
S 0.1080000028014180 0.3743000030517582 0.7505500018596648 1 1 1
S 0.2506999969482421 0.6243000030517582 0.4999999999999998 1 1 1
S 0.1080000028014180 0.8743000030517582 0.7505500018596648 1 1 1
Ge 0.0939999967813492 0.1243000030517581 0.4340000003576278 1 1 1
Co 0.2646999955177311 0.3743000030517582 0.1834499984979630 1 1 1
Ge 0.0939999967813492 0.6243000030517582 0.4340000003576278 1 1 1
Ge 0.2646999955177311 0.8743000030517582 0.1834499984979631 1 1 1
Ge 0.0939999967813492 0.1243000030517581 0.9340000003576279 1 1 1
Ge 0.2646999955177311 0.3743000030517582 0.6834499984979631 1 1 1
Ge 0.0939999967813492 0.6243000030517582 0.9340000003576279 1 1 1
Ge 0.2646999955177311 0.8743000030517582 0.6834499984979631 1 1 1
K_POINTS automatic
1 3 3 0 0 0
The output file:
Program PWSCF v.6.0 (svn rev. 13079) starts on 5May2017 at 15:16:24
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 32 processors
R & G space division: proc/nbgrp/npool/nimage = 32
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file S.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3P renormalized
file Ge.pbe-kjpaw.UPF: wavefunction(s) 4S renormalized
file Co.pbe-nd-rrkjus.UPF: wavefunction(s) 4S 3D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 253 136 36 14655 5785 798
Max 254 138 38 14658 5787 801
Sum 8107 4375 1169 468993 185157 25569
bravais-lattice index = 8
lattice parameter (alat) = 28.3460 a.u.
unit-cell volume = 6624.3219 (a.u.)^3
number of atoms/cell = 16
number of atomic types = 3
number of electrons = 85.00
number of Kohn-Sham states= 52
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 260.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.5000
number of iterations used = 8 local-TF mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
nstep = 300
celldm(1)= 28.346000 celldm(2)= 0.488000 celldm(3)= 0.596000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 0.488000 0.000000 )
a(3) = ( 0.000000 0.000000 0.596000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 2.049180 0.000000 )
b(3) = ( 0.000000 0.000000 1.677852 )
PseudoPot. # 1 for S read from file:
/home/wang/pseudo/S.pbe-n-kjpaw_psl.0.1.UPF
MD5 check sum: 4d0aa7498161b95d6b336a838fdb998f
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Shape of augmentation charge: PSQ
Using radial grid of 1151 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
......................................................................
one-electron contribution = -910.78797779 Ry
hartree contribution = 484.08606418 Ry
xc contribution = -201.99388284 Ry
ewald contribution = 230.35223553 Ry
Hubbard energy = 0.16968641 Ry
one-center paw contrib. = -1355.33616563 Ry
smearing contrib. (-TS) = -0.01567672 Ry
total magnetization = 2.31 Bohr mag/cell
absolute magnetization = 2.47 Bohr mag/cell
convergence has been achieved in 6 iterations
negative rho (up, down): 4.622E-02 4.591E-02
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00581021 -0.00263947 0.00678497
atom 2 type 1 force = 0.01376296 -0.00466940 0.00777758
atom 3 type 1 force = 0.00575713 -0.00674279 0.00683317
atom 4 type 1 force = -0.00437967 -0.00465536 -0.01043663
atom 5 type 1 force = 0.00368567 0.00172134 -0.01762865
atom 6 type 1 force = -0.00169966 -0.00468960 -0.01594727
atom 7 type 1 force = 0.00378233 -0.01108825 -0.01762898
atom 8 type 1 force = -0.00065837 -0.00465208 -0.01813616
atom 9 type 2 force = -0.00660559 0.00148699 -0.01948893
atom 10 type 3 force = -0.03560634 0.07015493 0.14605057
atom 11 type 2 force = -0.00677210 -0.01085718 -0.01934306
atom 12 type 2 force = 0.00208925 -0.00465552 -0.03334974
atom 13 type 2 force = 0.01013961 -0.00249984 -0.00484230
atom 14 type 2 force = -0.00181755 -0.00466404 -0.00422673
atom 15 type 2 force = 0.01018410 -0.00687494 -0.00484869
atom 16 type 2 force = 0.00232804 -0.00467477 -0.00156916
Total force = 0.179000 Total SCF correction = 0.000018
number of scf cycles = 300
number of bfgs steps = 3
energy old = -1753.5257186124 Ry
energy new = -1753.5257168682 Ry
CASE: energy _new > energy _old
new trust radius = 0.0001053782 bohr
new conv_thr = 0.0000000010 Ry
ATOMIC_POSITIONS (crystal)
S 0.250699886 0.124298313 0.000001713
S 0.108002516 0.374298238 0.250555374
S 0.250699717 0.624298263 0.000002169
S 0.107998206 0.874298339 0.250547990
S 0.250700259 0.124300230 0.499995739
S 0.107999360 0.374298188 0.750544959
S 0.250700414 0.624296176 0.499995743
S 0.107999190 0.874298396 0.750543956
Ge 0.093999561 0.124301391 0.433993435
Co 0.264696335 0.374326386 0.183488868
Ge 0.093999256 0.624295088 0.433993963
Ge 0.264700474 0.874298053 0.183439519
Ge 0.094002023 0.124298675 0.933999145
Ge 0.264699718 0.374298312 0.683448591
Ge 0.094002176 0.624297726 0.933999251
Ge 0.264700879 0.874298275 0.683449587
Writing output data file pf.save
Check: negative starting charge=(component1): -0.085756
NEW-OLD atomic charge density approx. for the potential
Check: negative/imaginary core charge= -0.000012 0.000000
Check: negative starting charge=(component1): -0.085756
negative rho (up, down): 4.621E-02 4.592E-02
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Writing output data file pf.save
init_run : 9.60s CPU 9.67s WALL ( 1 calls)
electrons : 98117.65s CPU 98674.16s WALL ( 300 calls)
update_pot : 1008.23s CPU 1013.60s WALL ( 300 calls)
forces : 1706.26s CPU 1713.28s WALL ( 300 calls)
Called by init_run:
wfcinit : 4.26s CPU 4.28s WALL ( 1 calls)
potinit : 1.57s CPU 1.58s WALL ( 1 calls)
Called by electrons:
c_bands : 74036.29s CPU 74253.25s WALL ( 10422 calls)
sum_band : 10557.00s CPU 10731.74s WALL ( 10422 calls)
v_of_rho : 1705.61s CPU 1710.65s WALL ( 10560 calls)
newd : 3309.18s CPU 3433.42s WALL ( 10560 calls)
PAW_pot : 2338.64s CPU 2343.39s WALL ( 10860 calls)
mix_rho : 6238.94s CPU 6264.71s WALL ( 10422 calls)
Called by c_bands:
init_us_2 : 537.40s CPU 542.78s WALL ( 220460 calls)
cegterg : 72223.84s CPU 72432.20s WALL ( 104220 calls)
Called by sum_band:
sum_band:bec : 25.77s CPU 26.05s WALL ( 107220 calls)
addusdens : 4240.46s CPU 4390.12s WALL ( 10422 calls)
Called by *egterg:
h_psi : 32733.76s CPU 32855.42s WALL ( 453699 calls)
s_psi : 7559.41s CPU 7577.77s WALL ( 459709 calls)
g_psi : 93.85s CPU 94.74s WALL ( 349469 calls)
cdiaghg : 9307.35s CPU 9325.74s WALL ( 449069 calls)
Called by h_psi:
h_psi:pot : 29601.13s CPU 29715.55s WALL ( 453699 calls)
h_psi:calbec : 6257.47s CPU 6272.03s WALL ( 453699 calls)
vloc_psi : 16212.46s CPU 16294.87s WALL ( 453699 calls)
add_vuspsi : 7126.73s CPU 7143.92s WALL ( 453699 calls)
vhpsi : 2930.81s CPU 2937.80s WALL ( 453699 calls)
General routines
calbec : 11990.58s CPU 12016.30s WALL ( 1571848 calls)
Thank you very much for your kind help!
--
Best regards
Q.J.Wang
XiangTan University
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