[QE-developers] TR: Bugs in cp.x from QE 7.2 affecting stresses calculated with US pseudos and CG
Paolo Giannozzi
paolo.giannozzi at uniud.it
Mon Oct 14 11:53:22 CEST 2024
On 10/14/24 10:57, RABONE Jeremy wrote:
> Any calculation I have run on the 3 clusters I use produced the error -
> a water molecule in vacuum using US pseudos and cg gives impossible
> stresses from the first step.
there is a recently added test in test-suite/cp_h2o/h2o-mt-blyp-cg.in. I
do not see any difference in the output with and without the change. Is
the output of that test correct, wrong, and if so, what is the correct
output?
Paolo
>
>
> iii) Yes, the stress is correct after the changes.
>
>
> i) The thing is there shouldn't be a problem, but it seems that the
> declared array sizes in cg_sub cause the compiler to rearrange the
> arrays anyway. You are correct, changing cg_sub to:
>
>
> CHARACTER(LEN=80) :: uname
> CHARACTER(LEN=6), EXTERNAL :: int_to_char
> integer :: nfi, nlam
> logical :: tfirst, tlast
> complex(dp) :: eigr(:, :)
> real(dp) :: bec(:, :)
> real(dp) :: becdr(:, :, :)
> integer :: irb(:, :)
> complex(dp) :: eigrb(:, :)
> real(dp) :: rhor(:, :)
> real(dp) :: vpot(:, :)
> complex(dp) :: rhog(:, :)
> real(dp) :: rhos(:, :)
> real(dp) :: rhoc(:)
> complex(dp) :: ei1(:, :)
> complex(dp) :: ei2(:, :)
> complex(dp) :: ei3(:, :)
> complex(dp) :: sfac(:, :)
> real(dp) :: fion(:, :)
> real(dp) :: ema0bg(:)
> real(dp) :: lambdap(:, :, :)
> real(dp) :: lambda(:, :, :)
> complex(dp) :: c0(:, :)
> complex(dp) :: c0_d(:, :)
> complex(dp) :: cm(:, :)
> complex(dp) :: phi(:, :)
> complex(dp) :: phi_tmp(ngw, nbspx)
> real(dp) :: dbec(:, :, :, :)
>
> solved this part of the problem on one of the clusters I use. However,
> the sysadmins of the other 2 clusters I use don't want to make arbitrary
> changes without an official patch since there are other users of QE and,
> as the rest of the world is so apt to point out, I apparently don't have
> a clue. The introduction of random values is probably also solved by
> this since they only get mixed into the matrix by the rearrangement, but
> zeroing the array after allocation would have stopped the other half of
> WTF arising in the stress matrix.
>
>
> ii) It probably isn't that important, but moving the call "if ( tstress
> ) CALL nlfh( stress, bec_bgrp, dbec, lambda, idesc )" to just after dbec
> is calculated "if ( tstress ) CALL caldbec_bgrp( eigr, cm_bgrp, dbec,
> idesc )" about 15 lines below seems like a good idea if only to avoid
> random crap in the stress matrix on the first pass.
>
>
> Kind regards,
>
>
> Jeremy
>
>
>
> ------------------------------------------------------------------------
> *De :* Paolo Giannozzi <paolo.giannozzi at uniud.it>
> *Envoyé :* samedi 12 octobre 2024 10:53
> *À :* RABONE Jeremy
> *Cc :* General discussion list for Quantum ESPRESSO developers
> *Objet :* Re: [QE-developers] TR: Bugs in cp.x from QE 7.2 affecting
> stresses calculated with US pseudos and CG
> Thank you for reporting.
>
> i) nkb and nhsa are actually the same variable. Not sure what "nrcx" is,
> but in any case, the called routine is in a module so one can just write
> real(dp) :: dbec(:,:,:,:)
> and stop worrying about the correctness of the
>
> ii) almost no code is executed for CG calculations (tcg=.true.) in
> from_scra.f90; for tcg=.false., the needed call is present, it seems to
> me. What did you change exactly?
>
> iii) Is stress working after your changes? can you provide a simple example?
>
> Paolo
>
> On 04/10/2024 09:41, RABONE Jeremy wrote:
>>
>> ------------------------------------------------------------------------
>> *De :* RABONE Jeremy
>> *Envoyé :* jeudi 3 octobre 2024 13:04
>> *À :* users at lists.quantum-espresso.org
>> *Objet :* Bugs in cp.x from QE 7.2 affecting stresses calculated with US
>> pseudos and CG
>>
>> Hello,
>>
>> I have been getting some weird stress values in MD calculations using
>> cp.x from QE 7.2 with ultrasoft pseudopotentials and after some
>> rummaging I have found a couple of bugs:
>>
>> i) The dbec array gets inadvertantly altered through the call to
>> cg_sub.f90 where is is assigned a different size "real(dp) :: dbec(nkb,
>> nbspx, 3, 3)" than initially allocated in mainvar.f90
>> "ALLOCATE( dbec( nhsa, 2*nrcx, 3, 3 ), STAT=ierr )". The upshot of this
>> is that the values of dbec get jumbled and the resulting stress tensor
>> is messed up (and physically nonsensical). Also, since dbec is not
>> zeroed and the initially allocated size does not seem to correspond to
>> the used size, this also has the effect of introducing random values
>> into the stress tensor, although zeroing dbec after the allocation in
>> mainvar.f90 fixes this.
>>
>> ii) In fromscra.f90 the constraints contribution to the stress is
>> calculated "if ( tstress ) CALL nlfh( stress, bec_bgrp, dbec, lambda,
>> idesc )" before the dbec array has been calculated "if ( tstress ) CALL
>> caldbec_bgrp( eigr, cm_bgrp, dbec, idesc )".
>>
>>
>> Kind regards,
>>
>> Jeremy
>>
>>
>> ________________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian people
>> and expresses its concerns about the devastating effects that
>> the Russian military offensive has on their country and on the
>> free and peaceful scientific, cultural, and economic cooperation
>> amongst peoples.
>> _______________________________________________
>> developers mailing list
>> developers at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/developers
> <https://lists.quantum-espresso.org/mailman/listinfo/developers>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
>
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
-------------- next part --------------
&control
title = ' Water Molecule ',
calculation = 'cp',
restart_mode = 'from_scratch',
ndr = 51,
ndw = -1,
nstep = 11,
iprint = 5,
isave = 5,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
prefix = 'h2o'
verbosity='medium',
/
&system
ibrav = 14,
celldm(1) = 12.0,
celldm(2) = 1.0,
celldm(3) = 1.0,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 3,
ntyp = 2,
nbnd = 4,
ecutwfc = 50.0,
/
&electrons
emass = 400.d0,
emass_cutoff = 2.5d0,
electron_dynamics = 'cg',
/
&ions
ion_dynamics = 'verlet',
ion_radius(1) = 0.8d0,
ion_radius(2) = 0.8d0,
ion_velocities = 'from_input',
/
ATOMIC_SPECIES
O 16.0d0 O.blyp-mt.UPF
H 1.00d0 H.blyp-vbc.UPF
ATOMIC_POSITIONS (bohr)
O 0.0099 0.0099 0.0000 0 0 0
H 1.8325 -0.2243 -0.0001 1 1 1
H -0.2243 1.8325 0.0002 1 1 1
ATOMIC_VELOCITIES
O -0.78062556418956E-18 -0.78062556418956E-18 0.00000000000000E+00
H -0.33729893187203E-03 -0.19288619720216E-03 0.13033633964857E-04
H -0.87957153903567E-04 -0.14042858176409E-02 -0.33371836862057E-04
-------------- next part --------------
Program CP v.6.8 starts on 19Nov2021 at 16:23:50
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
349 MiB available memory on the printing compute node when the environment starts
Reading input from h2o-mt-blyp-cg.in
Job Title: Water Molecule
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/bertossa/q-e/pseudo/O.blyp-mt.UPF
file type is xml
Reading pseudopotential for specie # 2 from file :
/home/bertossa/q-e/pseudo/H.blyp-vbc.UPF
file type is xml
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = -1 from_scratch
Number of MD Steps = 11
Print out every 5 MD Steps
Reads from unit = 51
Writes to unit = -1
MD Simulation time step = 5.00
Electronic fictitious mass (emass) = 400.00
emass cut-off = 2.50
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 2493.41 [AU]
ibrav = 14
alat = 12.00000000
a1 = 12.00000000 0.00000000 0.00000000
a2 = 0.00000000 12.00000000 0.00000000
a3 = 0.00000000 0.00000000 12.00000000
b1 = 0.08333333 0.00000000 0.00000000
b2 = 0.00000000 0.08333333 0.00000000
b3 = 0.00000000 0.00000000 0.08333333
omega = 1728.00000000
========================================
| CONJUGATE GRADIENT |
========================================
| iterations = 100 |
| conv_thr = 0.00000100000 a.u. |
| passop = 0.30000 a.u. |
| niter_cg_restart = 20 |
| band precoditioning (pre_state) = F |
========================================
Energy Cut-offs
---------------
Ecutwfc = 50.0 Ry, Ecutrho = 200.0 Ry, Ecuts = 200.0 Ry
Gcutwfc = 13.5 , Gcutrho = 27.0 Gcuts = 27.0
NOTA BENE: refg, mmx = 0.050000 4800
Orthog. with Gram-Schmidt
Electron dynamics with conjugate gradient
Electron dynamics : the temperature is not controlled
initial random displacement of el. coordinates with amplitude= 0.020000
Electronic states
-----------------
Number of Electrons= 8, of States = 4
Occupation numbers :
2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Exchange-correlation= SLA LYP B88 BLYP
( 1 3 1 3 0 0 0)
Ions Simulation Parameters
--------------------------
Ions are allowed to move
Ions dynamics with newton equations
the temperature is computed for 6 degrees of freedom
ion dynamics with fricp = 0.0000 and greasp = 1.0000
Initial ion velocities read from input
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.)
0.009900 0.009900 0.000000
Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.)
1.832500 -0.224300 -0.000100
-0.224300 1.832500 0.000200
Ionic position read from input file
NOT all atoms are allowed to move
indx ..x.. ..y.. ..z..
1 F F F
Ionic temperature is not controlled
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iverbosity = 1
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 571 571 143 20626 20626 2596
Max 574 574 146 20632 20632 2602
Sum 2289 2289 577 82519 82519 10395
Using Slab Decomposition
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
60 60 60 60 60 15 1 1 4
Array leading dimensions ( nr1x, nr2x, nr3x ) = 60 60 60
Local number of cell to store the grid ( nrxx ) = 54000
Number of x-y planes for each processors:
| 60, 15 | 60, 15 | 60, 15 | 60, 15 |
Using Slab Decomposition
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
60 60 60 60 60 15 1 1 4
Array leading dimensions ( nr1x, nr2x, nr3x ) = 60 60 60
Local number of cell to store the grid ( nrxx ) = 54000
Number of x-y planes for each processors:
| 60, 15 | 60, 15 | 60, 15 | 60, 15 |
Using Slab Decomposition
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
41260 10313 10316 10315.00
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
41260 10313 10316 10315.00
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
5198 1298 1301 1299.50
System geometry initialization
------------------------------
ibrav = 14 cell parameters read from input file
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Matrix Multiplication Performances
ortho mmul, time for parallel driver = 0.00001 with 1 procs
Constraints matrixes will be distributed block like on
ortho sub-group = 1* 1 procs
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
dion
0.2253
Specie: 2
dion
Cell parameters from input file are used in electron mass preconditioning
init_tpiba2= 0.27415568
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
Wave Initialization: random initial wave-functions
Occupation number from init
nbnd = 4
2.00 2.00 2.00 2.00
formf: eself= 18.94976
formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232
formf: vps(g=0)= -0.0060616 rhops(g=0)= -0.0031806
formf: vps(g=0)= -0.0060616 rhops(g=0)= -0.0031806
formf: vps(g=0)= -0.0060616 rhops(g=0)= -0.0031806
formf: vps(g=0)= -0.0059353 rhops(g=0)= -0.0030441
formf: sum_g vps(g)= -4.3130091 sum_g rhops(g)= -1.0540044
formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539
formf: vps(g=0)= -0.0011390 rhops(g=0)= -0.0005301
formf: vps(g=0)= -0.0011390 rhops(g=0)= -0.0005301
formf: vps(g=0)= -0.0011390 rhops(g=0)= -0.0005301
formf: vps(g=0)= -0.0011148 rhops(g=0)= -0.0005073
formf: sum_g vps(g)= -2.4571734 sum_g rhops(g)= -0.1756674
Delta V(G=0): 0.009308Ry, 0.253295eV
PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
13.171761907331371 -99.396669942606266 -4.3398394248144747 0.36342771620210845 49.698334971303154 49.698334971303154
-4.5693045289049872 -28.005945881005339 -4.6213167124547772 0.36435868672165544 0.28440954445132344 14.134680809177606
-6.7795624381785942 -17.269858825369354 -7.4074301284272277 0.38349136707029507 0.89354117115400822 12.629919244120643
-9.2022248491407872 -11.847224649286431 -9.5742608380095167 0.39986307717594577 0.53327507400348340 6.7352211195664555
-11.006419878317422 -9.8199282278975772 -12.365946144411144 0.48357838302342104 0.84923897676635596 5.7198122918757672
-13.153833421193829 -10.286257563158408 -12.144276165142642 0.43902637368101827 0.95927744921096803 5.4868869453161269
-14.453366203421460 -5.1996387393457653 -13.575177129838343 0.36820232100153627 0.67677998990029975 3.7134152914351346
-15.171664499903127 -3.6661256718784756 -15.215402336393261 0.37426568216776301 0.56979072501940786 2.1158695912049810
-15.802993547515616 -2.0859066397398776 -15.791818288116279 0.37160596522012873 0.51928959066158753 1.0987490539101352
-16.182573964754937 -1.3336650916787391 -16.361716383970514 0.45358381615629378 0.62304854592830816 0.68457400037881400
-16.487671771643708 -1.3917717746368727 -16.380099736323629 0.41797223563804048 1.0173968408816325 0.69648342533510688
-16.756061292315803 -1.0478091871150808 -16.516165837620395 0.32810924705496858 0.79787865077833453 0.55570925569584795
-16.920145265893154 -0.61911827910472939 -16.875835540227602 0.29584368249248016 0.57941345103099884 0.32198541761259902
-17.011030681430828 -0.34128182391595030 -17.006891436648175 0.28990123006490270 0.53463333529208679 0.17214413773363924
-17.059600346343945 -0.17168361235493984 -17.063545590783342 0.30186527905770427 0.50438221852510889 8.6826442096184869E-002
-17.085044677957818 -9.1497245161056506E-002 -17.086876611259093 0.31221952654975471 0.53186231656233018 4.6179712632141906E-002
-17.099243189688636 -4.8287769352174055E-002 -17.098524007281743 0.30494616738181984 0.52493371132765454 2.4241287940034821E-002
-17.106613710780064 -2.5786187169877212E-002 -17.107260634769773 0.31802830536607335 0.53162036698200910 1.2887162390797863E-002
-17.110700676179466 -1.5117149385341276E-002 -17.110476176358759 0.31077238114510125 0.58430845574649282 7.5300779555213804E-003
-17.113031523267260 -8.4000830146762299E-003 -17.112906673573733 0.30351448231788319 0.55729413049040644 4.1964682467472651E-003
-17.114300357336582 -4.3591748427502727E-003 -17.115124957049741 0.40600591038689654 2.1812418555665529E-003 2.1812418555665529E-003
-17.115186883524157 -1.2947899478867979E-003 -17.115297603083562 0.45379421625049671 0.29612865876385963 6.4592822512851580E-004
-17.115480043674651 -3.9396109309227653E-004 -17.115472705178682 0.44466779622758484 0.30563373754798767 1.9741745763376630E-004
-17.115567278360043 -1.4903014514289312E-004 -17.115563824704552 0.43337495999920733 0.37709319908759775 7.4444780654857226E-005
-17.115599210527236 -4.3730320292898205E-005 -17.115597051603324 0.41002067251109026 0.29158317062489914 2.1706845179818424E-005
-17.115607945017061 -1.2345451574971648E-005 -17.115609004809926 0.45796171018329229 0.27923522398174289 6.0613157757236135E-006
-17.115610703657335 -4.3823068044040128E-006 -17.115610789490244 0.46796882315403826 0.35008168535512951 2.1219556422349568E-006
-17.115611675382944 -1.3205184693625435E-006 -17.115611603184007 0.44214030386186620 0.30591893851168478 6.4914641764139832E-007
-17.115612021110852 -4.3311668975824130E-007 -17.115612065384845 0.49993187547223339 0.35413844876164197 2.2988770536270177E-007
-17.115612128490987 -1.7056087764165042E-007 -17.115612179566028 0.71367275655361140 0.45930706177658348 1.0558904648870348E-007
-17.115612228510809 -1.0204064377089551E-007 -17.115611997713184 0.27612137485735466 1.2145879803579707 1.2824718672263823E-007
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 1 190 -17.115612 -17.115612 -17.113660 32
-17.115585766455879 -1.7765124773312229E-004 -17.115613993997826 0.31890695730947616 8.8838832961996909E-005 8.8838832961996909E-005
-17.115614097727232 -1.2603773638528959E-005 -17.115614544566007 0.33767665636391914 7.0736667202451087E-002 6.2841629618869177E-006
-17.115616202384459 -2.2486149247253163E-006 -17.115616606675509 0.46019068833690135 0.17758798801988435 1.1159918567905749E-006
-17.115616679852508 -8.2015722310410685E-007 -17.115616531241379 0.38449413299621282 0.32839014645606168 3.6648072929522908E-007
-17.115616786119766 -1.9387641753014179E-007 -17.115616824337007 0.51702874181906966 0.22036179066260222 8.0758349750833069E-008
-17.115616832733057 -7.6033613086685091E-008 -17.115616882489253 1.4082000919415076 0.48857635128323085 3.9456619856917036E-008
cg_sub: missed minimum, case 1, iteration 6
-17.115616882489253 -2.3561332406298941E-007 -17.115616903999321 0.21561425326006131 1.1787921229202560E-007 1.1787921229202560E-007
cg_sub: missed minimum, case 1, iteration 7
Step 2 191 -17.115617 -17.115617 -17.113660 8
-17.115596098786355 -3.7550338782061372E-007 -17.115596151942498 0.28401863205816857 1.8790033939179974E-007 1.8790033939179974E-007
cg_sub: missed minimum, case 1, iteration 1
-17.115596151942505 -9.3895685369850416E-008 -17.115596169281108 0.39014456532549591 4.7047505189489320E-008 4.7047505189489320E-008
-17.115596171003581 -4.7902108326130325E-008 -17.115596191039884 0.84092420897332498 0.75184681026921230 3.5372516707841757E-008
-17.115596191156889 -2.2981484443797772E-008 -17.115596125072482 0.31033211133517125 0.58505479310694608 2.0694860444178353E-008
-17.115596197316201 -1.5606553523274729E-008 -17.115596205750414 2.4005555703059587 0.38428708233206071 7.9527675393624735E-009
cg_sub: missed minimum, case 2, iteration 5
Step 3 189 -17.115596 -17.115596 -17.113660 6
-17.115549792084302 -1.6680081084684211E-007 -17.115549815047331 0.27720860297586186 8.3503325513111600E-008 8.3503325513111600E-008
-17.115549816170059 -3.9652086844074252E-008 -17.115549817481661 0.29479684433085701 0.18558493926482433 1.5496959593761672E-008
-17.115549820022277 -1.5363666812361656E-008 -17.115549820678517 0.31782173227811417 0.34557334351145996 5.3553361410782171E-009
-17.115549821981823 -9.3439329069894521E-009 -17.115549827031764 2.1222499542631788 0.54077881109471060 2.8960523113848136E-009
cg_sub: missed minimum, case 2, iteration 4
-17.115549827031767 -2.0965884585320889E-009 -17.115549827409453 0.37544779504568998 1.0508537176822879E-009 1.0508537176822879E-009
Step 4 184 -17.115550 -17.115550 -17.113660 6
-17.115478326077849 -8.0500324396685564E-008 -17.115478332586427 0.20534029450832367 4.0276167363335702E-008 4.0276167363335702E-008
-17.115478332910946 -2.5211699844628784E-008 -17.115478319559902 8.9689281769582047E-002 0.22123106486642352 8.9103393945290513E-009
cg_sub: missed minimum, case 3, iteration 2
-17.115478334776384 -3.0838993631106981E-008 -17.115478333540551 0.13232423332230653 1.5441324087817679E-008 1.5441324087817679E-008
-17.115478335768806 -2.6462002444486180E-008 -17.115478322401934 4.5492569323987708E-002 0.50485897266044566 7.7956910154926262E-009
cg_sub: missed minimum, case 3, iteration 4
-17.115478336288724 -2.3685502976410802E-008 -17.115478331931612 9.2983481985464411E-002 1.1863245489421069E-008 1.1863245489421069E-008
NOTE: eigenvalues are not computed without ortho
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 5 178 -17.115478 -17.115478 -17.113659 6
-17.115382944410360 -3.1221212588795586E-007 -17.115382996226447 0.33573162246690730 1.5622268598535984E-007 1.5622268598535984E-007
-17.115382998179310 -3.3230749622914783E-008 -17.115383003565150 0.44255239610470959 9.4594215080775937E-002 1.4777762358595649E-008
-17.115383006382444 -1.1040314093734343E-008 -17.115383013387927 1.5632675102652209 0.33517929073900643 4.9531999060636762E-009
-17.115383020585096 3.5379042318559492E-008 -17.115382094556907 0.16680684571851626 4.4003569161286586 2.1795847463615119E-008
cg_sub: missed minimum, case 3, iteration 4
-17.115383020638820 -4.3514014568425526E-008 -17.115383026721219 0.28086418170686972 2.1775700971713596E-008 2.1775700971713596E-008
-17.115383029145768 -9.2274407423319741E-009 -17.115383028381544 0.11754847647496855 4.6255914947790957E-009 4.6255914947790957E-009
cg_sub: missed minimum, case 3, iteration 1
-17.115383029231150 -8.7773667838115982E-009 -17.115383028415017 0.11450916877203254 4.4003968461692948E-009 4.4003968461692948E-009
cg_sub: missed minimum, case 3, iteration 2
-17.115383029312486 -8.3610922060892380E-009 -17.115383028447088 0.11152337993374996 4.1921038134217842E-009 4.1921038134217842E-009
cg_sub: missed minimum, case 3, iteration 3
-17.115383029389974 -7.9756155730072119E-009 -17.115383028477865 0.10860060539093649 3.9992116611634132E-009 3.9992116611634132E-009
cg_sub: missed minimum, case 3, iteration 4
-17.115383029408569 -7.8850095132997330E-009 -17.115383028485144 0.10788481903921297 3.9538705479458221E-009 3.9538705479458221E-009
cg_sub: missed minimum, case 3, iteration 5
Step 6 168 -17.115383 -17.115383 -17.113659 6
-17.115266210989269 -1.6506945163665763E-007 -17.115266230814573 0.25014286600199426 8.2605409448020123E-008 8.2605409448020123E-008
-17.115266233944446 -2.6843018844498112E-008 -17.115266220392904 0.12450420892511051 0.13459556236642983 1.1118321539165466E-008
cg_sub: missed minimum, case 3, iteration 2
-17.115266234048892 -2.1763627990430344E-008 -17.115266225867316 6.6575051532200794E-002 1.0930255582582982E-008 1.0930255582582982E-008
cg_sub: missed minimum, case 3, iteration 3
-17.115266234251063 -2.1013649167311251E-008 -17.115266224156290 5.7663383237717719E-002 1.0554577034785929E-008 1.0554577034785929E-008
cg_sub: missed minimum, case 3, iteration 4
-17.115266234300233 -2.0833896482579677E-008 -17.115266224173290 5.7246075267294486E-002 1.0464530365688689E-008 1.0464530365688689E-008
cg_sub: missed minimum, case 3, iteration 5
Step 7 157 -17.115266 -17.115266 -17.113658 6
-17.115130670233761 -4.1273093334308134E-007 -17.115130734809149 0.31349885208668948 2.0645094624425094E-007 2.0645094624425094E-007
-17.115130735501026 -2.8431636969256968E-008 -17.115130715533510 0.14786994196171044 6.2545388137179067E-002 1.2912554564134565E-008
-17.115130736974457 -1.6965594459929895E-008 -17.115130727008616 4.9516855362664931E-002 0.39933333891118378 5.1564135279687015E-009
-17.115130737742611 -1.7649801867713910E-008 -17.115130730804893 9.9649241352616040E-003 0.72713815911125723 3.7494250403435448E-009
-17.115130737914487 -2.2485283600496077E-008 -17.115130736175736 2.0419796222062117E-003 0.92530565185096747 3.4693641810214238E-009
Step 8 143 -17.115131 -17.115131 -17.113658 6
-17.114980290134149 -3.3665357565115619E-007 -17.114980328962947 0.24368787515824591 1.6844081758093878E-007 1.6844081758093878E-007
cg_sub: missed minimum, case 1, iteration 1
-17.114980328962947 -3.5729143754768498E-008 -17.114980333531911 0.26144213911188874 1.7936774252761260E-008 1.7936774252761260E-008
-17.114980335500249 -1.5221692240763586E-008 -17.114980337397125 0.34324649613283814 0.30566510739979241 5.4826460283761015E-009
cg_sub: missed minimum, case 1, iteration 3
-17.114980337397125 -5.3764146918140299E-009 -17.114980338391351 0.39104485269674777 2.7099877832382662E-009 2.7099877832382662E-009
-17.114980338448230 -1.5745444915651591E-009 -17.114980343128906 0.78208970539349554 0.29552441162556864 8.0086754515396765E-010
cg_sub: missed minimum, case 1, iteration 5
Step 9 129 -17.114980 -17.114980 -17.113657 6
-17.114819436091075 -5.4478066668905592E-007 -17.114819524083359 0.32495369656924583 2.7248491787603425E-007 2.7248491787603425E-007
-17.114819524198968 -4.7722080925236688E-008 -17.114819523623865 0.31903783824531312 9.0543119755037205E-002 2.4671634550691248E-008
-17.114819531878720 -9.7324868424279998E-009 -17.114819536583436 1.3161400713674314 0.18490121746831187 4.5618152653560791E-009
cg_sub: missed minimum, case 1, iteration 3
-17.114819536583440 -5.5042796216735678E-009 -17.114819537373052 0.28745588966878632 2.7575383274493300E-009 2.7575383274493300E-009
-17.114819537374586 -7.7338622143992486E-010 -17.114819541432979 0.57491177933757265 0.14142555670248022 3.8998639308794770E-010
cg_sub: missed minimum, case 1, iteration 5
NOTE: eigenvalues are not computed without ortho
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 10 113 -17.114820 -17.114820 -17.113657 6
-17.114652986789590 -5.2915041444191071E-007 -17.114653075235104 0.33871836209621509 2.6464024831415554E-007 2.6464024831415554E-007
-17.114653075828905 -3.9437770923521080E-008 -17.114653076996412 0.35419663565884973 7.6922372765447417E-002 2.0356755829562039E-008
-17.114653082813209 -8.0930348800671802E-009 -17.114653084911136 0.55861269986294448 0.19969034827440765 4.0650476613423219E-009
-17.114653085073655 -3.0126238740553245E-009 -17.114653093433034 1.1172253997258890 0.37214073675410303 1.5127698316324751E-009
cg_sub: missed minimum, case 1, iteration 4
-17.114653093433034 -1.3313325467167667E-008 -17.114653095054312 0.25249499358632727 6.6581698105234516E-009 6.6581698105234516E-009
* Physical Quantities at step: 11
-17.114653095113866 -1.0616620780858507E-009 -17.114653095307091 0.38136776868696481 5.3174959535613724E-010 5.3174959535613724E-010
-17.114653095316392 -5.0474447010942981E-010 -17.114653095383041 0.46121341564056689 0.47526078408668465 2.5271972962673508E-010
-17.114653095432892 -9.3482773206708119E-011 -17.114653091395549 9.6447642004187130E-003 0.18534050526721604 4.6839202380013308E-011
-17.114653095433781 -1.7598784499152558E-010 -17.114653095436928 0.13165508850822749 0.95278522301962321 4.4627699885702247E-011
-17.114653095449075 -2.7972473139839501E-011 -17.114653095453171 0.29667990033089714 0.19069736190768180 8.5103846362111712E-012
cg_sub: missed minimum, case 1, iteration 5
Pressure of Nuclei (GPa) 0.01131 11
Pressure Total (GPa) -3.73029 11
NOTE: eigenvalues are not computed without ortho
total energy = -17.11465309545 Hartree a.u.
kinetic energy = 12.42752 Hartree a.u.
electrostatic energy = -18.13841 Hartree a.u.
esr = 0.16473 Hartree a.u.
eself = 18.94976 Hartree a.u.
pseudopotential energy = -9.16826 Hartree a.u.
n-l pseudopotential energy = 1.97403 Hartree a.u.
exchange-correlation energy = -4.20953 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
0.00 0.00 0.00 0.00
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.1167302083
System Volume [A.U.^3] : 1728.0000000000
Center of mass square displacement (a.u.): 0.000018
Total stress (GPa)
-3.72386506 -0.31301486 0.00043623
-0.31301486 -2.88696423 -0.00053208
0.00043623 -0.00053208 -4.58005562
ATOMIC_POSITIONS
O 0.99000000000000E-02 0.99000000000000E-02 0.00000000000000E+00
H 0.18155779325706E+01 -0.23296706076447E+00 0.55048662946837E-03
H -0.22855804074338E+00 0.17686306064833E+01 -0.14690583511848E-02
ATOMIC_VELOCITIES
O -0.10408340855861E-17 -0.10408340855861E-17 0.00000000000000E+00
H -0.30252740074362E-03 -0.16154301943807E-03 0.13003577767732E-04
H -0.10796144517544E-03 -0.98130351866274E-03 -0.33544249242052E-04
Forces acting on atoms (au):
O -0.88939887335315E-03 -0.32450433715381E-01 0.25393387221022E-04
H 0.49741513522554E-02 0.49992749330744E-03 0.51321363464737E-06
H -0.32559075127733E-02 0.32805801440095E-01 -0.26356836169895E-04
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.40E+01 1.7627E-05
2 9.01E+01 1.9314E-03
Step 11 97 -17.114653 -17.114653 -17.113656 6
-17.114486201469042 -7.2321779866836563E-007 -17.114486315822521 0.31716412539065225 3.6165667176505828E-007 3.6165667176505828E-007
-17.114486316158274 -5.0041474308151450E-008 -17.114486317685920 0.33319962788118973 6.9241713978927824E-002 2.5041727824927147E-008
-17.114486324495292 -8.4162347889904538E-009 -17.114486326319408 0.49380246844455117 0.16859625832976841 4.2219416133951669E-009
-17.114486326573278 -3.2607971037383080E-009 -17.114486330485267 0.98760493688910234 0.38764986829355297 1.6366351103757071E-009
cg_sub: missed minimum, case 1, iteration 4
-17.114486330485271 -1.0625585908240943E-008 -17.114486331635938 0.23473210800876876 5.3134172502718488E-009 5.3134172502718488E-009
Averaged Physical Quantities
accumulated this run
ekinc : 0.00000 0.00000 (AU)
ekin : 12.38516 12.38516 (AU)
epot : -31.47879 -31.47879 (AU)
total energy : -17.11528 -17.11528 (AU)
temperature : 158.57960 158.57960 (K )
enthalpy : 0.00000 0.00000 (AU)
econs : -17.11366 -17.11366 (AU)
pressure : -3.91932 -3.91932 (Gpa)
volume : 1728.00000 1728.00000 (AU)
Called by MAIN_LOOP:
initialize : 0.32s CPU 0.34s WALL ( 1 calls)
main_loop : 41.72s CPU 53.50s WALL ( 11 calls)
cpr_total : 41.72s CPU 53.50s WALL ( 1 calls)
Called by INIT_RUN:
Called by CPR:
cpr_md : 41.72s CPU 53.51s WALL ( 11 calls)
move_electro : 41.70s CPU 53.40s WALL ( 14 calls)
Called by move_electrons:
rhoofr : 7.19s CPU 10.73s WALL ( 314 calls)
vofrho : 32.74s CPU 40.24s WALL ( 314 calls)
dforce : 1.15s CPU 1.57s WALL ( 230 calls)
calphi : 0.01s CPU 0.01s WALL ( 112 calls)
nlfl : 0.00s CPU 0.00s WALL ( 14 calls)
gram : 0.15s CPU 0.20s WALL ( 299 calls)
Small boxes:
Low-level routines:
prefor : 0.00s CPU 0.00s WALL ( 138 calls)
nlfq : 0.00s CPU 0.01s WALL ( 14 calls)
nlsm1 : 0.08s CPU 0.11s WALL ( 923 calls)
nlsm2 : 0.00s CPU 0.00s WALL ( 14 calls)
fft : 8.97s CPU 11.34s WALL ( 2512 calls)
ffts : 1.95s CPU 2.46s WALL ( 628 calls)
fftw : 2.50s CPU 5.01s WALL ( 1088 calls)
betagx : 0.16s CPU 0.17s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
gram : 0.15s CPU 0.20s WALL ( 299 calls)
nlinit : 0.28s CPU 0.29s WALL ( 1 calls)
init_dim : 0.03s CPU 0.03s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_scratch : 0.01s CPU 0.01s WALL ( 1 calls)
strucf : 0.01s CPU 0.01s WALL ( 15 calls)
calbec : 0.09s CPU 0.12s WALL ( 923 calls)
caldbec_bgrp : 0.02s CPU 0.02s WALL ( 14 calls)
exch_corr : 23.05s CPU 28.19s WALL ( 314 calls)
runcg_uspp : 41.70s CPU 53.40s WALL ( 14 calls)
calcmt : 0.00s CPU 0.00s WALL ( 14 calls)
pc2 : 0.03s CPU 0.04s WALL ( 294 calls)
pcdaga2 : 0.11s CPU 0.16s WALL ( 98 calls)
xminus1 : 0.00s CPU 0.01s WALL ( 196 calls)
emass_p_tpa : 0.00s CPU 0.00s WALL ( 14 calls)
CP : 42.06s CPU 53.88s WALL
This run was terminated on: 16:24:44 19Nov2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
More information about the developers
mailing list