[Pw_forum] can't minimize electrons by cp.x in some case

Wed Jul 18 16:55:57 CEST 2007

Nicola Marzari wrote:
> Liping YU wrote:
>   
>> 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!
>>     
>
>
> Dear Liping,
>
>
> this is interesting. It looks like your cell was rotated correctly
> (esr and eself are the same).
>
> Note that you are using conjugate gradients, so emass and dt and 
> electron_dynamics should not matter (those are for Car-Parrinello).
>
> Starting from scratch, and with Gram-Schmidt orthogonalization, the only
> thing that could go wrong is that your initial step in the first 
> steepest descent direction is too large (or too small), so that
> the quadratic minimization is not working (cg takes an electronic
> step in the direction of the steepest descent/conj grad for the
> electrons, and with the initial value of the energy, initial
> value of the derivate of the energy with respect to the search
> direction, and value of the energy for a finite step, it guesses
> by parabolic interpolation where it should go (cg_sub.f90).
>
> Can you send me the first ~20 lines of convergence.dat, for the run
> you did, starting from scratch, with the Gram-Schnmidt ortho ?
>
>   
Dear Dr. Marzari,
Thanks for your help. Here are the lines from convergence.dat (starting
from scratch and with Gram-Schimidt ortho). As you said, there is
something wrong with the initial step guess.
Liping

------------------
later case:
------------------
1 302.959497331307261 0.000000000000000000E+00 0.000000000000000000E+00
CG1
302.9594973313************************************************************
CG2 1.0000000 0.3000000 0.0000000**********
2 208.080403140153123 0.000000000000000000E+00 0.000000000000000000E+00
CG1
208.0804031402************************************************************
CG2 1.0000000 0.3000000 0.0000000**********
3 114.115527389165749 0.000000000000000000E+00 0.000000000000000000E+00
CG1
114.1155273892************************************************************
CG2 1.0000000 0.3000000 0.0000000**********
4 224.448589174938689 0.000000000000000000E+00 0.000000000000000000E+00
CG1
224.4485891749************************************************************
CG2 1.0000000 0.3000000 0.0000000**********
5 -189.519897289624879 0.000000000000000000E+00 0.000000000000000000E+00
CG1
-189.5198972896************************************************************
CG2 1.0000000 0.3000000 0.0000000**********
6 -202.822713906861907 0.000000000000000000E+00 0.000000000000000000E+00
CG1
-202.8227139069************************************************************
CG2 1.0000000 0.3000000 0.0000000**********
7 -123.127813772902329 0.000000000000000000E+00 0.000000000000000000E+00
CG1
-123.1278137729************************************************************
CG2 1.0000000 0.3000000 0.0000000**********
8 285.742937450055365 0.000000000000000000E+00 0.000000000000000000E+00
CG1
285.7429374501************************************************************
CG2 1.0000000 0.3000000 0.0000000**********
9 180.849983087926148 0.000000000000000000E+00 0.000000000000000000E+00
CG1
180.8499830879************************************************************
CG2 1.0000000 0.3000000 0.0000000**********
10 138.998489312365251 0.000000000000000000E+00 0.000000000000000000E+00
CG1
138.9984893124************************************************************
CG2 1.0000000 0.3000000 0.0000000**********
11 397.002136613081007 0.000000000000000000E+00 0.000000000000000000E+00
CG1
397.0021366131************************************************************
CG2 1.0000000 0.3000000 0.0000000**********
12 573.437725667723953 0.000000000000000000E+00 0.000000000000000000E+00
CG1
573.4377256677************************************************************
CG2 1.0000000 0.3000000 0.0000000**********
13 606.704262898569027 0.000000000000000000E+00 0.000000000000000000E+00
CG1
606.7042628986************************************************************
CG2 1.0000000 0.3000000 0.0000000**********
14 253.128716475577534 0.000000000000000000E+00 0.000000000000000000E+00
CG1
253.1287164756************************************************************
CG2 1.0000000 0.3000000 0.0000000**********
15 247.113139577618142 0.000000000000000000E+00 0.000000000000000000E+00
CG1 247.1131395776 NaNQ NaNQ -NaNQ
CG2 1.0000000 0.3000000 -NaNQ -NaNQ
16 247.113139577618142 0.000000000000000000E+00 0.000000000000000000E+00
CG1 247.1131395776 NaNQ NaNQ NaNQ
CG2 1.0000000 -NaNQ -NaNQ NaNQ
17 247.113139577618142 0.000000000000000000E+00 0.000000000000000000E+00
CG1 247.1131395776 NaNQ NaNQ NaNQ
CG2 1.0000000 -NaNQ -NaNQ NaNQ
18 247.113139577618142 0.000000000000000000E+00 0.000000000000000000E+00
CG1 247.1131395776 NaNQ NaNQ NaNQ
CG2 1.0000000 -NaNQ -NaNQ NaNQ
19 247.113139577618142 0.000000000000000000E+00 0.000000000000000000E+00
CG1 247.1131395776 NaNQ NaNQ NaNQ
CG2 1.0000000 -NaNQ -NaNQ NaNQ

---------------------------------------------------
the former case:
---------------------------------------------------
1 297.040229170397595 0.000000000000000000E+00 0.000000000000000000E+00
CG1 297.0402291704 -327.1583825617 -386.8660741503 -363.1527920080
CG2 1.0000000 0.3000000 0.4258172 0.4826634
2 -363.152792007997846 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -363.1527920080 -272.6635984330 -798.6105501259 -287.3075660536
CG2 1.0000000 0.8516344 0.4057333-0.0870868
3 -416.146500451263023 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -416.1465004513 115.7092400707 -868.5552470882 -89.9981814793
CG2 1.0000000 0.3000000 0.1212124-0.3604576
4 -512.223995671078455 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -512.2239956711 -141.8478201946 -613.6722624131 -497.0361487692
CG2 1.0000000 0.3000000 0.0950392-0.0748551
5 -554.138403096254137 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -554.1384030963 -533.7970198382 -609.0294320983 -587.0819504104
CG2 1.0000000 0.3000000 0.1382032 0.3000813
6 -587.081950410440527 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -587.0819504104 -377.3688251167 -678.6723303982 -634.8275753183
CG2 1.0000000 0.2764064 0.0982342 0.2606476
7 -634.827575318320669 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -634.8275753183 -676.7993942356 -677.2199851317 -677.2082852143
CG2 1.0000000 0.1964684 0.2182027 0.4998620
8 -677.208285214284047 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -677.2082852143 -676.0642528498 -704.3739416357 -702.5816388666
CG2 1.0000000 0.4364055 0.2159526 0.4670116
9 -702.581638866591447 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -702.5816388666 -700.5851296605 -715.2442264718 -713.9268025492
CG2 1.0000000 0.4319052 0.2080517 0.4479797
10 -713.926802549238118 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -713.9268025492 -707.4353164568 -719.9881555276 -719.5109712385
CG2 1.0000000 0.4161035 0.1705982 0.4606371
11 -719.510971238478533 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -719.5109712385 -722.3990664141 -723.7343003271 -723.7523936499
CG2 1.0000000 0.3411965 0.2183968 0.5021421
12 -723.752393649912165 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -723.7523936499 -723.1457809956 -726.2415588235 -726.2158213828
CG2 1.0000000 0.4367935 0.2065009 0.4948301
13 -726.215821382789727 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -726.2158213828 -726.7889039815 -727.8122697250 -727.8224784840
CG2 1.0000000 0.4130018 0.2293637 0.5031973
14 -727.822478484035628 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -727.8224784840 -727.6146930470 -728.9700744499 -728.9856879341
CG2 1.0000000 0.4587275 0.2198269 0.5068027
15 -728.985687934085718 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -728.9856879341 -728.9412069499 -729.8090884078 -729.8214151150
CG2 1.0000000 0.4396539 0.2169357 0.5074852
16 -729.821415115000491 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -729.8214151150 -729.7308456310 -730.4596782049 -730.4646708176
CG2 1.0000000 0.4338714 0.2097418 0.5039111
17 -730.464670817577371 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -730.4646708176 -730.3411536991 -730.9289569303 -730.9318604187
CG2 1.0000000 0.4194837 0.1973871 0.5031268
18 -730.931860418665337 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -730.9318604187 -730.9724441314 -731.3171886586 -731.3230804993
CG2 1.0000000 0.3947742 0.2028776 0.5076452
19 -731.323080499311345 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -731.3230804993 -731.2069299467 -731.6544765905 -731.6641691423
CG2 1.0000000 0.4057551 0.1876667 0.5146238
20 -731.664169142343098 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -731.6641691423 -731.5335053634 -731.9343749836 -731.9396539059
CG2 1.0000000 0.3753334 0.1692201 0.5097683
21 -731.939653905895852 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -731.9396539059 -732.3534680804 -732.3539154273 -732.3538954898
CG2 1.0000000 0.3000000 0.3101934 0.4999759
22 -732.353895489767524 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -732.3538954898 -732.5815423493 -732.6376776645 -732.6389847191
CG2 1.0000000 0.6203867 0.4294048 0.5023029
23 -732.638984719072710 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -732.6389847191 -732.4570455855 -732.7456255078 -732.7450664851
CG2 1.0000000 0.8588095 0.3246891 0.4973789
24 -732.745066485118855 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -732.7450664851 -732.7433421661 -732.7703120338 -732.7703396748
CG2 1.0000000 0.6493783 0.3193265 0.5005474
25 -732.770339674779962 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -732.7703396748 -732.7708818332 -732.7783288661 -732.7783271028
CG2 1.0000000 0.6386531 0.3249360 0.4998896
26 -732.778327102833373 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -732.7783271028 -732.7786415094 -732.7817093070 -732.7817095054
CG2 1.0000000 0.6498721 0.3328603 0.5000293
27 -732.781709505350022 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -732.7817095054 -732.7822523959 -732.7830161436 -732.7830162805
CG2 1.0000000 0.6657206 0.3772782 0.5000524
28 -732.783016280478023 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -732.7830162805 -732.7825486578 -732.7833716066 -732.7833715616
CG2 1.0000000 0.7545565 0.2992071 0.4999366
29 -732.783371561580680 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -732.7833715616 -732.7834898682 -732.7835395086 -732.7835395165
CG2 1.0000000 0.5984142 0.3876581 0.5000236
30 -732.783539516533210 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -732.7835395165 -732.7835156018 -732.7836122459 -732.7836122427
CG2 1.0000000 0.7753162 0.3601526 0.4999777
31 -732.783612242669847 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -732.7836122427 -732.7836121658 -732.7836405694 -732.7836405702
CG2 1.0000000 0.7203052 0.3599086 0.5000140
32 -732.783640570163243 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -732.7836405702 -732.7836367298 -732.7836515737 -732.7836515736
CG2 1.0000000 0.7198172 0.3330223 0.4999956
33 -732.783651573598377 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -732.7836515736 -732.7836527383 -732.7836560289 -732.7836560289
CG2 1.0000000 0.6660447 0.3582026 0.4999969
34 -732.783656028890164 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -732.7836560289 -732.7836555063 -732.7836575386 -732.7836575387
CG2 1.0000000 0.7164051 0.3316316 0.5000064
35 -732.783657538653642 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -732.7836575387 -732.7836574543 -732.7836580830 -732.7836580830
CG2 1.0000000 0.6632631 0.3196973 0.5000009
36 -732.783658083049204 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -732.7836580830 -732.7836581336 -732.7836582713 -732.7836582713
CG2 1.0000000 0.6393946 0.3446389 0.5000137
37 -732.783658271287095 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -732.7836582713 -732.7836582713 -732.7836583424 -732.7836583424
CG2 1.0000000 0.6892778 0.3446758 0.5000177
38 -732.783658342354329 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -732.7836583424 -732.7836583406 -732.7836583677 -732.7836583677
CG2 1.0000000 0.6893517 0.3389761 0.4999944
39 -732.783658367739577 0.000000000000000000E+00 0.000000000000000000E+00
CG1 -732.7836583677 -732.7836583685 -732.7836583779 -732.7836583779
CG2 1.0000000 0.6779523 0.3458048 0.5000547

> This is just a reminder for all of us that the CG/ensemble-DFT output 
> should be made more clear.
>
> 				nicola
>
>
>   


-- 
Liping YU, PhD Candidate
Department of Physics & Center for High Performance Simulation
North Carolina State University, Raleigh, NC 27695, USA
tel: 1-919-5157228