[Pw_forum] can't minimize electrons by cp.x in some case
Liping YU
lyu7 at ncsu.edu
Wed Jul 18 05:09:42 CEST 2007
Dear CP users,
By using cp.x (Version 3.2.2), I successfully run the electronic
minimization for alpha-Al2O3 in the orthorhombic supercell with 0001
along z. However, for the same system, but with all atoms' original
x-coordinates changed into z-coordinates [ correspondingly, y->x, z->y,
and celldm(1)->celldm(3), celldm(2)->cellcm(1) and celldm(3)->celldm(2)
], I obtained exploded results in the same calculation of electronic
minimization. The forces in the later calculation are unreasonable huge.
I played with restart_mode, dt, emass, emass_cutoff, electro_dynamics
and orthogonalization, but obtained the similar results for the later.
Does anybody have an idea on it? Thanks a lot!
Here are the results and input files:
==============================================================================
--------------------------------------------------------------------------------
'Wrong' results of the later case::
--------------------------------------------------------------------------------
* Physical Quantities at step: 1
PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
cg_sub: missed minimum, case 3, iteration 1
cg_sub: missed minimum, case 3, iteration 2
cg_sub: missed minimum, case 3, iteration 3
cg_sub: missed minimum, case 3, iteration 4
cg_sub: missed minimum, case 3, iteration 5
cg_sub: missed minimum, case 3, iteration 6
cg_sub: missed minimum, case 3, iteration 7
cg_sub: missed minimum, case 3, iteration 8
total energy = 538.09920 Hartree a.u.
kinetic energy = 1245.91322 Hartree a.u.
electrostatic energy = -489.43267 Hartree a.u.
esr = 0.00005 Hartree a.u.
eself = 1141.77281 Hartree a.u.
pseudopotential energy = -46.33444 Hartree a.u.
n-l pseudopotential energy = 63.60468 Hartree a.u.
exchange-correlation energy = -235.65159 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************************************************************
********************************
Allocated memory (kb) = 237186
CELL_PARAMETERS
15.70448170 0.00000000 0.00000000
0.00000000 24.64098148 0.00000000
0.00000000 0.00000000 9.01629394
System Density [g/cm^3] : 3.9297
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
****************** ****************** ******************
****************** ****************** ******************
****************** ****************** ******************
ATOMIC_POSITIONS
Al 0.268496E+01 -0.455430E+00 0.451284E+01
Al 0.105372E+02 -0.455117E+00 0.466802E-02
Al 0.531009E+01 0.468791E+00 0.946897E-02
......
Forces acting on atoms (au):
Al -0.248373E+00 -0.291618E+01 0.131940E+01
Al 0.113470E+01 -0.410432E+01 0.202596E-01
Al 0.251123E-01 -0.219640E+01 0.789481E-01
Al -0.436733E-02 -0.301101E+01 0.144421E+01
Al -0.472089E+00 -0.242857E+01 0.312572E+00
Al 0.426014E+00 -0.204010E+01 0.184244E+01
Al 0.596109E+00 -0.699927E+00 0.192207E+01
Al 0.866630E+00 -0.126521E+01 0.553334E+00
Al 0.356806E+00 0.526145E+00 0.142158E+00
Al 0.430449E+00 0.535675E+00 0.293962E+01
Al -0.132803E+00 0.191428E+01 -0.450394E+00
Al 0.625795E-01 0.196445E+01 0.219006E+01
Al -0.353702E+00 0.197857E+01 0.125822E+01
Al -0.219280E+00 0.353727E+01 -0.367691E+00
Al 0.112175E+01 0.236952E+01 -0.728411E-02
Al -0.563573E+00 0.348400E+01 0.134256E+01
Al -0.220073E+01 0.211831E+01 0.445998E+00
Al 0.407965E+01 0.369462E+01 0.200353E+01
Al -0.870430E+00 0.220623E+01 0.137657E+01
Al 0.114890E+01 0.417221E+01 -0.251779E+01
Al 0.137358E+01 -0.187841E+01 -0.661891E+00
Al -0.459417E+01 -0.428507E+01 0.267088E+01
Al -0.163996E+01 -0.262860E+01 -0.451911E+00
Al 0.315362E+01 -0.406970E+01 0.231598E+01
O 0.346055E+46 0.167063E+46 -0.429934E+46
O 0.194413E+46 0.632090E+45 -0.182378E+46
O -0.367866E+46 -0.255433E+46 0.490183E+46
O -0.335031E+46 -0.195137E+46 -0.784473E+46
O 0.105093E+46 -0.634591E+45 0.103351E+46
O 0.318632E+45 0.376460E+45 0.246231E+45
O -0.729536E+45 0.453911E+45 -0.114576E+46
O 0.705261E+46 -0.657916E+46 0.123020E+46
O -0.848081E+45 0.978335E+45 -0.111124E+46
O 0.188616E+44 -0.965380E+45 -0.706223E+45
O -0.379249E+45 0.205877E+45 0.634545E+45
O -0.442910E+46 -0.474109E+45 0.265680E+46
O -0.115670E+46 0.581940E+45 0.664210E+45
O 0.328088E+46 -0.422694E+46 -0.542608E+45
O 0.483259E+45 0.379970E+46 -0.187528E+46
O -0.981912E+45 -0.276819E+46 -0.154096E+46
O -0.105872E+46 0.136467E+44 -0.653914E+44
O -0.703848E+45 -0.101888E+46 -0.165355E+46
O 0.917974E+45 0.253408E+46 -0.465626E+46
O -0.890023E+45 0.927226E+45 -0.150334E+46
O -0.387531E+45 0.181674E+46 -0.245774E+45
O -0.125154E+46 0.150074E+46 0.158393E+46
O 0.267528E+44 0.170237E+46 -0.254081E+46
O 0.108675E+46 0.102464E+45 -0.214929E+46
O -0.284874E+46 0.170581E+46 -0.796977E+45
O 0.563682E+46 0.403288E+46 0.121271E+46
O 0.347754E+45 0.604159E+45 -0.932441E+45
O -0.456776E+46 0.159613E+46 -0.269005E+46
O 0.134099E+46 -0.141831E+46 0.206923E+46
O -0.113675E+46 0.622588E+45 -0.226152E+46
O -0.109569E+46 0.571525E+45 0.432158E+46
O -0.836097E+46 -0.108399E+46 0.537673E+46
O 0.111064E+46 -0.301310E+44 -0.536402E+45
O -0.603030E+46 -0.201443E+46 -0.812679E+45
O 0.518096E+46 -0.238284E+46 0.905447E+44
O 0.568088E+46 -0.628589E+46 -0.695370E+46
------------------------------------------------------------------------------------------
Input file for the above results (the later case)
------------------------------------------------------------------------------------------
&CONTROL
calculation = "cp",
restart_mode = "restart",
nstep = 1,
iprint = 1,
isave = 1,
dt = 1.D0,
tstress = .TRUE.,
tprnfor = .TRUE.,
etot_conv_thr = 1.D-10,
ekin_conv_thr = 1.D-8,
prefix = "o-alo",
pseudo_dir = "../../pseudo/",
outdir = "./tmp/",
/
&SYSTEM
ibrav = 8,
celldm(1) = 15.7044817,
celldm(2) = 1.56904137,
celldm(3) = 0.57412235,
nat = 60,
ntyp = 2,
ecutwfc = 30.D0,
ecutrho = 300.d0,
nr1b = 30, nr2b = 30, nr3b = 30
/
&ELECTRONS
emass = 400.D0,
emass_cutoff = 4.D0,
orthogonalization = 'Gram-Schmidt',
startingwfc = 'random',
ampre = 0.02,
tcg = .true.,
passop = 0.3,
maxiter = 250,
/
&IONS
ion_dynamics = "none",
ion_damping = 0.0,
ion_positions = 'from_input',
greasp=1.0,
o-alo.cp.cg.in (22%)
Al 7.921473606 15.971975291 4.512788702
Al 2.694314090 16.896107944 4.517763841
Al 10.546602633 16.896414345 0.009582439
Al 5.302831858 20.078484811 0.009606589
Al 13.155159701 20.078486621 4.517743025
Al 0.075949597 21.003161771 0.004794067
Al 7.928278522 21.003156550 4.512935734
O 7.710741155 -2.043769533 7.642312579
O -0.141621955 -2.043829875 3.134084677
O 2.902749682 -2.050015479 7.642377402
O 10.754987676 -2.049713078 3.134311843
O 5.306687008 -2.046772139 2.764307187
O 13.158897981 -2.046724568 7.272498826
O 5.092257966 2.063048454 5.896313554
O 12.944492444 2.063267791 1.388179219
O 2.688265902 2.060188463 1.757927226
O 10.540661233 2.060478908 6.266082043
O 0.284303173 2.057468884 5.896279716
O 8.136532580 2.057686863 1.388127542
O 0.071157477 6.166900746 2.764063146
O 7.923368669 6.166948993 7.272176343
O 2.475335124 6.169732809 7.642234377
O 10.327579475 6.170021630 3.134020880
O 5.519541909 6.163882972 3.134050053
O 13.371899127 6.163938481 7.642111773
O 7.711192321 10.276734419 1.388073580
O -0.141169534 10.276674514 5.896304177
O 5.307234596 10.273539335 6.266122096
O 13.159444652 10.273588312 1.757934671
O 2.903110438 10.270543671 1.388178022
O 10.755349769 10.270848468 5.896244326
O 2.690619950 14.380890578 7.272314156
O 10.543014297 14.381180661 2.764159060
O 5.094762571 14.383429111 3.134152831
O 12.946997671 14.383647526 7.642287787
O 0.286676935 14.377747036 3.134227234
O 8.138906084 14.377964980 7.642379617
O 2.476487646 18.490034104 1.388364305
O 10.328730061 18.490320236 5.896577459
O 0.072491775 18.487597696 6.266180844
O 7.924702090 18.487645669 1.758066145
O 5.520961025 18.484346553 5.896615377
O 13.373317086 18.484400398 1.388556392
==============================================================================================
-----------------------------------------------------------------------------
OUTPUT for the former:
-----------------------------------------------------------------------------
.......
* Physical Quantities at step: 1
PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
total energy = -732.78366 Hartree a.u.
kinetic energy = 275.84787 Hartree a.u.
electrostatic energy = -873.80938 Hartree a.u.
esr = 0.00005 Hartree a.u.
eself = 1141.77281 Hartree a.u.
pseudopotential energy = -57.54289 Hartree a.u.
n-l pseudopotential energy = 175.38242 Hartree a.u.
exchange-correlation energy = -252.66169 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-14.11 -13.65 -13.65 -13.09 -13.09 -12.98 -12.72 -12.72 -12.53 -12.53
-12.30 -12.09 -11.90 -11.81 -11.77 -11.77 -11.68 -11.68 -11.64 -11.55
-11.53 -11.48 -11.48 -11.47 -11.46 -11.37 -11.37 -11.31 -11.31 -11.30
-11.30 -11.29 -11.29 -11.22 -11.20 -11.16 -1.82 -1.41 -1.41 -1.05
-0.88 -0.88 -0.84 -0.79 -0.79 -0.66 -0.47 -0.45 -0.35 -0.35
-0.28 -0.28 -0.12 -0.12 0.01 0.02 0.03 0.03 0.06 0.06
0.38 0.48 0.65 0.77 0.78 0.88 1.00 1.00 1.13 1.20
1.20 1.20 1.20 1.32 1.37 1.37 1.66 1.66 1.78 1.82
2.09 2.09 2.10 2.36 2.36 2.41 2.41 2.53 2.57 2.57
2.59 2.59 2.71 2.72 2.72 2.94 2.94 3.01 3.01 3.29
3.42 3.42 3.53 3.53 3.54 3.63 3.66 3.69 3.70 3.70
3.71 3.71 3.72 3.72 3.75 3.77 3.79 3.84 3.84 3.97
3.97 4.05 4.16 4.34 4.35 4.35 4.52 4.52 4.53 4.58
4.58 4.59 4.65 4.65 4.75 4.75 4.78 4.83 4.83 4.88
4.88 4.98 5.02 5.04
Allocated memory (kb) = 230722
CELL_PARAMETERS
9.01629400 0.00000000 0.00000000
0.00000000 15.70448171 0.00000000
0.00000000 0.00000000 24.64098151
System Density [g/cm^3] : 3.9297
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-6.04271817 -0.00027176 -0.00002169
-0.00027176 4.11174552 -0.22254777
-0.00002169 -0.22254777 0.46893890
ATOMIC_POSITIONS
Al 0.451284E+01 0.268496E+01 -0.455430E+00
Al 0.466802E-02 0.105372E+02 -0.455117E+00
Al 0.946897E-02 0.531009E+01 0.468791E+00
.....
Forces acting on atoms (au):
Al 0.417762E-04 -0.677787E-03 -0.691584E-03
Al 0.495211E-04 -0.682236E-03 -0.707502E-03
Al -0.205621E-04 0.675129E-03 0.667576E-03
Al -0.234378E-04 0.669865E-03 0.671738E-03
Al -0.390579E-04 -0.639510E-03 -0.676457E-03
Al -0.368408E-04 -0.644786E-03 -0.671837E-03
Al 0.458185E-04 0.712668E-03 0.711855E-03
Al 0.381743E-04 0.708301E-03 0.696171E-03
Al 0.483879E-04 -0.660296E-03 -0.683827E-03
Al 0.397437E-04 -0.665540E-03 -0.670208E-03
Al -0.289318E-04 0.677116E-03 0.642819E-03
Al -0.368054E-04 0.671593E-03 0.656349E-03
Al -0.256374E-04 -0.685579E-03 -0.663989E-03
Al -0.334716E-04 -0.690695E-03 -0.680101E-03
Al 0.482031E-04 0.650814E-03 0.694218E-03
Al 0.508795E-04 0.645649E-03 0.698681E-03
Al 0.586784E-04 -0.706187E-03 -0.702973E-03
Al 0.560339E-04 -0.711430E-03 -0.697780E-03
Al -0.306276E-04 0.677379E-03 0.684187E-03
Al -0.226141E-04 0.672064E-03 0.668847E-03
Al -0.330825E-04 -0.633730E-03 -0.656039E-03
Al -0.244428E-04 -0.639551E-03 -0.643206E-03
Al 0.398327E-04 0.675616E-03 0.668444E-03
Al 0.471589E-04 0.669170E-03 0.682309E-03
O -0.254709E-03 0.532287E-02 -0.755145E-03
O -0.241602E-03 0.534011E-02 -0.753724E-03
O -0.278910E-03 -0.536292E-02 0.775544E-03
O -0.290868E-03 -0.536467E-02 0.756420E-03
O -0.172332E-02 0.313578E-05 -0.131023E-04
O -0.172698E-02 0.101175E-04 -0.148365E-04
O 0.260230E-03 0.537528E-02 -0.712651E-03
O 0.265478E-03 0.537157E-02 -0.726318E-03
O 0.173689E-02 0.356061E-04 0.181250E-04
O 0.173488E-02 0.198960E-04 0.680726E-05
O 0.262848E-03 -0.530875E-02 0.715801E-03
O 0.257000E-03 -0.530945E-02 0.702960E-03
O -0.173448E-02 0.996019E-05 -0.175891E-04
O -0.173254E-02 0.180220E-04 -0.178225E-04
O -0.269582E-03 0.536955E-02 -0.731083E-03
O -0.258501E-03 0.536808E-02 -0.748297E-03
O -0.262685E-03 -0.534357E-02 0.754220E-03
O -0.248664E-03 -0.536075E-02 0.755388E-03
O 0.259182E-03 0.535002E-02 -0.732640E-03
O 0.247551E-03 0.536818E-02 -0.734215E-03
O 0.173874E-02 -0.109692E-04 0.940481E-05
O 0.174329E-02 -0.365810E-05 0.782602E-05
O 0.247631E-03 -0.534783E-02 0.726465E-03
O 0.260530E-03 -0.534942E-02 0.713336E-03
O -0.172934E-02 -0.121098E-04 0.108589E-04
O -0.172990E-02 -0.262559E-04 -0.170945E-05
O -0.263294E-03 0.530948E-02 -0.735133E-03
O -0.269159E-03 0.530898E-02 -0.746165E-03
O -0.273903E-03 -0.537115E-02 0.743730E-03
O -0.268530E-03 -0.537168E-02 0.731360E-03
O 0.260322E-03 0.537313E-02 -0.705011E-03
O 0.248830E-03 0.536996E-02 -0.721939E-03
O 0.174869E-02 -0.111007E-05 -0.340138E-04
O 0.174765E-02 0.626865E-05 -0.308590E-04
O 0.245844E-03 -0.535335E-02 0.731714E-03
O 0.234987E-03 -0.537152E-02 0.729755E-03
----------------------------------------------------------
INPUT file for the former case:
----------------------------------------------------------
&CONTROL
calculation = "cp",
restart_mode = "from_scratch",
nstep = 1,
iprint = 1,
isave = 1,
dt = 4.D0,
tstress = .TRUE.,
tprnfor = .TRUE.,
etot_conv_thr = 1.D-10,
ekin_conv_thr = 1.D-8,
prefix = "o-alo",
pseudo_dir = "../../pseudo/",
outdir = "./tmp/",
/
&SYSTEM
ibrav = 8,
celldm(1) = 9.016294,
celldm(2) = 1.741789,
celldm(3) = 2.732939
nat = 60,
ntyp = 2,
ecutwfc = 30.D0,
ecutrho = 300.d0,
nr1b = 30, nr2b = 30, nr3b = 30
/
&ELECTRONS
emass = 800.D0,
emass_cutoff = 4.D0,
orthogonalization = 'Gram-Schmidt',
startingwfc = 'random',
ampre = 0.02,
tcg = .true.,
passop = 0.3,
maxiter = 250,
/
&IONS
ion_dynamics = "none",
ion_damping = 0.,
ion_positions = 'from_input',
greasp=1.0,
ion_radius(1) = 0.8d0,
ion_temperature = 'not_controlled',
/
ATOMIC_SPECIES
Al 26.981538 Al.pw91-n-van_ak.UPF
O 15.9994 O.pw91-van_ak.UPF
ATOMIC_POSITIONS (bohr)
Al 4.512840552 2.684961535 -0.455429738
Al 0.004668024 10.537248030 -0.455117214
Al 0.009468974 5.310085697 0.468791447
Al 4.517600670 13.162309898 0.468803796
Al 0.009394854 0.066768164 3.651494112
Al 4.517566306 7.918991937 3.651502237
Al 4.512656525 2.692310931 4.575652737
Al 0.004546173 10.544601266 4.575961120
Al 0.004600602 5.302200765 7.757965484
Al 4.512758723 13.154527493 7.757967932
Al 0.009310437 0.076044480 8.682658005
Al 4.517463841 7.928371279 8.682659781
Al 4.517544635 2.686152973 11.865003001
Al 0.009423549 10.538443392 11.865315242
Al 0.004616936 5.312009565 12.789274351
Al 4.512779077 13.164234008 12.789286578
Al 0.004665903 0.069249842 15.971969814
Al 4.512788702 7.921473606 15.971975291
Al 4.517763841 2.694314090 16.896107944
Al 0.009582439 10.546602633 16.896414345
Al 0.009606589 5.302831858 20.078484811
Al 4.517743025 13.155159701 20.078486621
Al 0.004794067 0.075949597 21.003161771
Al 4.512935734 7.928278522 21.003156550
O 7.642312579 7.710741155 -2.043769533
O 3.134084677 -0.141621955 -2.043829875
O 7.642377402 2.902749682 -2.050015479
O 3.134311843 10.754987676 -2.049713078
O 2.764307187 5.306687008 -2.046772139
O 7.272498826 13.158897981 -2.046724568
O 5.896313554 5.092257966 2.063048454
O 1.388179219 12.944492444 2.063267791
O 1.757927226 2.688265902 2.060188463
O 6.266082043 10.540661233 2.060478908
O 5.896279716 0.284303173 2.057468884
O 1.388127542 8.136532580 2.057686863
O 2.764063146 0.071157477 6.166900746
O 7.272176343 7.923368669 6.166948993
O 7.642234377 2.475335124 6.169732809
O 3.134020880 10.327579475 6.170021630
O 3.134050053 5.519541909 6.163882972
O 7.642111773 13.371899127 6.163938481
O 1.388073580 7.711192321 10.276734419
O 5.896304177 -0.141169534 10.276674514
O 6.266122096 5.307234596 10.273539335
O 1.757934671 13.159444652 10.273588312
O 1.388178022 2.903110438 10.270543671
O 5.896244326 10.755349769 10.270848468
O 7.272314156 2.690619950 14.380890578
O 2.764159060 10.543014297 14.381180661
O 3.134152831 5.094762571 14.383429111
O 7.642287787 12.946997671 14.383647526
O 3.134227234 0.286676935 14.377747036
O 7.642379617 8.138906084 14.377964980
O 1.388364305 2.476487646 18.490034104
O 5.896577459 10.328730061 18.490320236
O 6.266180844 0.072491775 18.487597696
O 1.758066145 7.924702090 18.487645669
O 5.896615377 5.520961025 18.484346553
O 1.388556392 13.373317086 18.484400398
Thanks a lot for your help.
Liping
--
Liping YU, PhD Candidate
Department of Physics & Center for High Performance Simulation
North Carolina State University, Raleigh, NC 27695, USA
tel: 1-919-5157228
More information about the users
mailing list