Server could not re-checkout feature because:Software expired

[ATK-user-zuox]

Recently i ran two  device with wo - dimensional materials ,it has  340 atoms .They both return the error message.

Code

Server could not re-checkout feature because:
Software expired

.Some detailed maeesage are :

Code

|  332   S   [  13.649 ,  13.172 ,  50.033 ]    3.09984   3.07110   0.17094    |
|  333   S   [  19.123 ,  13.172 ,  50.033 ]    3.08572   3.08115   0.16687    |
|  334   S   [  24.597 ,  13.172 ,  50.033 ]    3.11573   3.03993   0.15566    |
|  335   S   [  30.071 ,  13.172 ,  50.033 ]    3.45875   2.63973   0.09848    |
+------------------------------------------------------------------------------+
|  99 E = -711.003 dE =  1.849073e-04 dH =  2.930977e-04                       |
+------------------------------------------------------------------------------+
|                                                                              |
| Fermi Level  = -4.229089 eV                                                  |
+------------------------------------------------------------------------------+
################################################################################
#                                                                              #
# Warning: The calculation did not converge to the requested tolerance!        #
#                                                                              #
################################################################################
+------------------------------------------------------------------------------+
|                                                                              |
| DFT Calculation  [Finished Thu Jan 21 23:48:51 2016]                         |
|                                                                              |
+------------------------------------------------------------------------------+

Code

+------------------------------------------------------------------------------+
|   1 E = -710.931 dE =  1.668908e-01 dH =  8.603409e-02                       |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Eigenvalues    : Connection to server [ localhost : 6200 ] lost - trying to reconnect.
Server could not re-checkout feature because:
Software expired

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   EXIT CODE: 1
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================

. I have another problems that i set

Code

# -------------------------------------------------------------
# Optimize Geometry
# -------------------------------------------------------------
indices_0 = [192, 193, 194, 195, 196, 197, 198, 199, 200, 201,
             202, 203, 204, 205, 206, 207, 208, 209, 210, 211,
             212, 213, 214, 215, 216, 217, 218, 219, 220, 221,
             222, 223, 224, 225, 226, 227, 228, 229, 230, 231,
             232, 233, 234, 235, 236, 237, 238, 239, 240, 241,
             242, 243, 244, 245, 246, 247, 248, 249, 250, 251,
             252, 253, 254, 255, 256, 257, 258, 259, 260, 261,
             262, 263, 264, 265, 266, 267, 268, 269, 270, 271,
             272, 273, 274, 275, 276, 277, 278, 279, 280, 281,
             282, 283, 284, 285, 286, 287, 288, 289, 290, 291,
             292, 293, 294, 295, 296, 297, 298, 299, 300, 301,
             302, 303, 304, 305, 306, 307, 308, 309, 310, 311,
             312, 313, 314, 315, 316, 317, 318, 319, 320, 321,
             322, 323, 324, 325, 326, 327, 328, 329, 330, 331,
             332, 333, 334, 335]
indices_1 = [  0,   1,   2,   3,   4,   5,   6,   7,   8,   9,
              10,  11,  12,  13,  14,  15,  16,  17,  18,  19,
              20,  21,  22,  23,  24,  25,  26,  27,  28,  29,
              30,  31,  32,  33,  34,  35,  36,  37,  38,  39,
              40,  41,  42,  43,  44,  45,  46,  47,  48,  49,
              50,  51,  52,  53,  54,  55,  56,  57,  58,  59,
              60,  61,  62,  63,  64,  65,  66,  67,  68,  69,
              70,  71,  72,  73,  74,  75,  76,  77,  78,  79,
              80,  81,  82,  83,  84,  85,  86,  87,  88,  89,
              90,  91,  92,  93,  94,  95,  96,  97,  98,  99,
             100, 101, 102, 103, 104, 105, 106, 107, 108, 109,
             110, 111, 112, 113, 114, 115, 116, 117, 118, 119,
             120, 121, 122, 123, 124, 125, 126, 127, 128, 129,
             130, 131, 132, 133, 134, 135, 136, 137, 138, 139,
             140, 141, 142, 143]
constraints = [RigidBody(indices_0), RigidBody(indices_1)]

bulk_configuration = OptimizeGeometry(
        bulk_configuration,
        max_forces=0.05*eV/Ang,
        max_steps=500,
        max_step_length=0.2*Ang,
        constraints=constraints,
        trajectory_filename='trajectory.nc',
        disable_stress=True,
        optimizer_method=LBFGS(),
        )
nlsave('Device-heterojunctions2.nc', bulk_configuration)
nlprint(bulk_configuration)

my max_steps=500,why it stops when the step=99 and

Code

 the dE =  1.849073e-04 dH =  2.930977e-04    

.

[Jess Wellendorff]

About the last question: The "step=99" that you see is in the SCF loop, so it has nothing to do with the maximum number of BFGS relaxations steps, which you have set to 500. In order to increase the maximum number of allowed SCf steps (looks like you need this in order to achieve full SCF convergence and accurate forces), you need to specify this on the calculator:

Code

iteration_control_parameters = IterationControlParameters(
    ....
    max_steps=200,
    ....
    )

calculator = LCAOCalculator(
    ....
    iteration_control_parameters=iteration_control_parameters,
    ....
    )

[Umberto Martinez]

About the license, it seems that your license server stopped running.
please port output of

lmxendutil -licstat

[ATK-user-zuox]

Thank you  for pointing out the reasons of the two errors .I have confirmed that the deadline of the  trial key is 21th of  January，i will  ask the ATK agent in china for offical key since we have bought the ATK for several months.